4-chlorobenzaldehyde;1-chloro-4-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylic acid;[3-(4-chlorophenyl)-4-methyl-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;[3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate
C75H70Cl6F3N7O11 — CID 157057614
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-chlorobenzaldehyde;1-chloro-4-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylic acid;[3-(4-chlorophenyl)-4-methyl-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;[3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate
SMILESC/C(=C\c1ccc(Cl)cc1)[N+](=O)[O-].CCOC(=O)c1[nH]cc(C)c1-c1ccc(Cl)cc1.Cc1c(C(F)(F)F)[nH]c(C(=O)N2CCOCC2)c1-c1ccc(Cl)cc1.Cc1c[nH]c(C(=O)N2CCOCC2)c1-c1ccc(Cl)cc1.Cc1c[nH]c(C(=O)O)c1-c1ccc(Cl)cc1.O=Cc1ccc(Cl)cc1
InChIInChI=1S/C17H16ClF3N2O2.C16H17ClN2O2.C14H14ClNO2.C12H10ClNO2.C9H8ClNO2.C7H5ClO/c1-10-13(11-2-4-12(18)5-3-11)14(22-15(10)17(19,20)21)16(24)23-6-8-25-9-7-23;1-11-10-18-15(16(20)19-6-8-21-9-7-19)14(11)12-2-4-13(17)5-3-12;1-3-18-14(17)13-12(9(2)8-16-13)10-4-6-11(15)7-5-10;1-7-6-14-11(12(15)16)10(7)8-2-4-9(13)5-3-8;1-7(11(12)13)6-8-2-4-9(10)5-3-8;8-7-3-1-6(5-9)2-4-7/h2-5,22H,6-9H2,1H3;2-5,10,18H,6-9H2,1H3;4-8,16H,3H2,1-2H3;2-6,14H,1H3,(H,15,16);2-6H,1H3;1-5H/b;;;;7-6+;
InChIKeyAAYCOXCCWQNUSR-VGOSCEQJSA-N
MW1515.13 g/mol
LogP19.54
Rot. Bonds12
About 4-chlorobenzaldehyde;1-chloro-4-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylic acid;[3-(4-chlorophenyl)-4-methyl-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;[3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate
4-chlorobenzaldehyde;1-chloro-4-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylic acid;[3-(4-chlorophenyl)-4-methyl-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;[3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate (PubChem CID 157057614) has the molecular formula C75H70Cl6F3N7O11 and a molecular weight of 1515.13 g/mol. Its IUPAC name is 4-chlorobenzaldehyde;1-chloro-4-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylic acid;[3-(4-chlorophenyl)-4-methyl-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;[3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate.
Molecular Properties
| Compound Name | 4-chlorobenzaldehyde;1-chloro-4-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylic acid;[3-(4-chlorophenyl)-4-methyl-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;[3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate |
|---|---|
| PubChem CID | 157057614 |
| Molecular Formula | C75H70Cl6F3N7O11 |
| Molecular Weight | 1515.13 g/mol |
| Exact Mass | 1511.32 |
| IUPAC Name | 4-chlorobenzaldehyde;1-chloro-4-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylic acid;[3-(4-chlorophenyl)-4-methyl-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;[3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate |
| SMILES | C/C(=C\c1ccc(Cl)cc1)[N+](=O)[O-].CCOC(=O)c1[nH]cc(C)c1-c1ccc(Cl)cc1.Cc1c(C(F)(F)F)[nH]c(C(=O)N2CCOCC2)c1-c1ccc(Cl)cc1.Cc1c[nH]c(C(=O)N2CCOCC2)c1-c1ccc(Cl)cc1.Cc1c[nH]c(C(=O)O)c1-c1ccc(Cl)cc1.O=Cc1ccc(Cl)cc1 |
| InChI | InChI=1S/C17H16ClF3N2O2.C16H17ClN2O2.C14H14ClNO2.C12H10ClNO2.C9H8ClNO2.C7H5ClO/c1-10-13(11-2-4-12(18)5-3-11)14(22-15(10)17(19,20)21)16(24)23-6-8-25-9-7-23;1-11-10-18-15(16(20)19-6-8-21-9-7-19)14(11)12-2-4-13(17)5-3-12;1-3-18-14(17)13-12(9(2)8-16-13)10-4-6-11(15)7-5-10;1-7-6-14-11(12(15)16)10(7)8-2-4-9(13)5-3-8;1-7(11(12)13)6-8-2-4-9(10)5-3-8;8-7-3-1-6(5-9)2-4-7/h2-5,22H,6-9H2,1H3;2-5,10,18H,6-9H2,1H3;4-8,16H,3H2,1-2H3;2-6,14H,1H3,(H,15,16);2-6H,1H3;1-5H/b;;;;7-6+; |
| InChIKey | AAYCOXCCWQNUSR-VGOSCEQJSA-N |
| XLogP | 19.54 |
| TPSA | 246.05 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 102 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1515.13 |
| LogP ≤ 5 | 19.54 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 4-chlorobenzaldehyde;1-chloro-4-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylic acid;[3-(4-chlorophenyl)-4-methyl-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;[3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of 4-chlorobenzaldehyde;1-chloro-4-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylic acid;[3-(4-chlorophenyl)-4-methyl-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;[3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate (CID 157057614) is 4-chlorobenzaldehyde;1-chloro-4-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylic acid;[3-(4-chlorophenyl)-4-methyl-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;[3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for 4-chlorobenzaldehyde;1-chloro-4-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylic acid;[3-(4-chlorophenyl)-4-methyl-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;[3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for 4-chlorobenzaldehyde;1-chloro-4-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylic acid;[3-(4-chlorophenyl)-4-methyl-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;[3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate is C/C(=C\c1ccc(Cl)cc1)[N+](=O)[O-].CCOC(=O)c1[nH]cc(C)c1-c1ccc(Cl)cc1.Cc1c(C(F)(F)F)[nH]c(C(=O)N2CCOCC2)c1-c1ccc(Cl)cc1.Cc1c[nH]c(C(=O)N2CCOCC2)c1-c1ccc(Cl)cc1.Cc1c[nH]c(C(=O)O)c1-c1ccc(Cl)cc1.O=Cc1ccc(Cl)cc1.
What is the InChIKey of 4-chlorobenzaldehyde;1-chloro-4-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylic acid;[3-(4-chlorophenyl)-4-methyl-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;[3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is AAYCOXCCWQNUSR-VGOSCEQJSA-N. The full InChI is InChI=1S/C17H16ClF3N2O2.C16H17ClN2O2.C14H14ClNO2.C12H10ClNO2.C9H8ClNO2.C7H5ClO/c1-10-13(11-2-4-12(18)5-3-11)14(22-15(10)17(19,20)21)16(24)23-6-8-25-9-7-23;1-11-10-18-15(16(20)19-6-8-21-9-7-19)14(11)12-2-4-13(17)5-3-12;1-3-18-14(17)13-12(9(2)8-16-13)10-4-6-11(15)7-5-10;1-7-6-14-11(12(15)16)10(7)8-2-4-9(13)5-3-8;1-7(11(12)13)6-8-2-4-9(10)5-3-8;8-7-3-1-6(5-9)2-4-7/h2-5,22H,6-9H2,1H3;2-5,10,18H,6-9H2,1H3;4-8,16H,3H2,1-2H3;2-6,14H,1H3,(H,15,16);2-6H,1H3;1-5H/b;;;;7-6+;.
What are the key properties of 4-chlorobenzaldehyde;1-chloro-4-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylic acid;[3-(4-chlorophenyl)-4-methyl-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;[3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate?
4-chlorobenzaldehyde;1-chloro-4-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylic acid;[3-(4-chlorophenyl)-4-methyl-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;[3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 1515.13 g/mol, XLogP of 19.54, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobenzaldehyde;1-chloro-4-[(E)-2-nitroprop-1-enyl]benzene;3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylic acid;[3-(4-chlorophenyl)-4-methyl-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;[3-(4-chlorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrrol-2-yl]-morpholin-4-ylmethanone;ethyl 3-(4-chlorophenyl)-4-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 157057614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 157057614 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.