1-[(4-chloro-3-nitrophenyl)-phenylmethyl]-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C22H18ClNO6 — CID 150737995

IUPAC1-[(4-chloro-3-nitrophenyl)-phenylmethyl]-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1=CC(C(=O)O)(C(c2ccccc2)c2ccc(Cl)c([N+](=O)[O-])c2)CC(C(=O)O)=C1
InChIInChI=1S/C22H18ClNO6/c1-13-9-16(20(25)26)12-22(11-13,21(27)28)19(14-5-3-2-4-6-14)15-7-8-17(23)18(10-15)24(29)30/h2-11,19H,12H2,1H3,(H,25,26)(H,27,28)
InChIKeyJTFQQWVWRRPRQO-UHFFFAOYSA-N
MW427.84 g/mol
LogP4.81
Rot. Bonds6

About 1-[(4-chloro-3-nitrophenyl)-phenylmethyl]-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

1-[(4-chloro-3-nitrophenyl)-phenylmethyl]-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 150737995) has the molecular formula C22H18ClNO6 and a molecular weight of 427.84 g/mol. Its IUPAC name is 1-[(4-chloro-3-nitrophenyl)-phenylmethyl]-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-[(4-chloro-3-nitrophenyl)-phenylmethyl]-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID150737995
Molecular FormulaC22H18ClNO6
Molecular Weight427.84 g/mol
Exact Mass427.08
IUPAC Name1-[(4-chloro-3-nitrophenyl)-phenylmethyl]-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1=CC(C(=O)O)(C(c2ccccc2)c2ccc(Cl)c([N+](=O)[O-])c2)CC(C(=O)O)=C1
InChIInChI=1S/C22H18ClNO6/c1-13-9-16(20(25)26)12-22(11-13,21(27)28)19(14-5-3-2-4-6-14)15-7-8-17(23)18(10-15)24(29)30/h2-11,19H,12H2,1H3,(H,25,26)(H,27,28)
InChIKeyJTFQQWVWRRPRQO-UHFFFAOYSA-N
XLogP4.81
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.84
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-[(1S)-1-phenylethyl]azanium
CID 8898657
4-chloro-3-nitro-N-[(1R)-1-phenylethyl]benzamide
CID 721213
(1S)-1-(4-chloro-3-nitrophenyl)-2,2,2-trifluoroethanol
CID 124549223
ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)-2,2-difluoropropanoate;hydrochloride
CID 171241739
(1S,2R)-1-amino-1-(4-chloro-3-nitrophenyl)propan-2-ol
CID 131600174
(4-chloro-3-nitrophenyl)-[(3,5-dimethyl-1,2,4-triazol-4-yl)amino]methanol
CID 118096554
ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)propanoate;hydrochloride
CID 171206368
2-(4-chloro-3-nitrophenyl)propanenitrile
CID 15558037
(1R)-1-(4-chloro-3-nitrophenyl)-2-fluoroethanamine;hydrochloride
CID 171225891
3-[(2-aminoacetyl)amino]-3-(4-chloro-3-nitrophenyl)propanoic acid
CID 70067988
[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] cyclopropanecarboxylate
CID 7863188
(E)-3-(4-chloro-3-nitrophenyl)-N-(2-phenylpropyl)prop-2-enamide
CID 24636622

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-nitrophenyl)-phenylmethyl]-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 1-[(4-chloro-3-nitrophenyl)-phenylmethyl]-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 150737995) is 1-[(4-chloro-3-nitrophenyl)-phenylmethyl]-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-[(4-chloro-3-nitrophenyl)-phenylmethyl]-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 1-[(4-chloro-3-nitrophenyl)-phenylmethyl]-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1=CC(C(=O)O)(C(c2ccccc2)c2ccc(Cl)c([N+](=O)[O-])c2)CC(C(=O)O)=C1.
What is the InChIKey of 1-[(4-chloro-3-nitrophenyl)-phenylmethyl]-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is JTFQQWVWRRPRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO6/c1-13-9-16(20(25)26)12-22(11-13,21(27)28)19(14-5-3-2-4-6-14)15-7-8-17(23)18(10-15)24(29)30/h2-11,19H,12H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 1-[(4-chloro-3-nitrophenyl)-phenylmethyl]-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
1-[(4-chloro-3-nitrophenyl)-phenylmethyl]-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 427.84 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-nitrophenyl)-phenylmethyl]-5-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 150737995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).