methyl 4-[(Z)-[5-[(5Z)-5-[(4-methylphenyl)-(1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]-pyrrol-2-ylidenemethyl]benzoate

C33H26N4O2 — CID 139178507

IUPACmethyl 4-[(Z)-[5-[(5Z)-5-[(4-methylphenyl)-(1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]-pyrrol-2-ylidenemethyl]benzoate
SMILESCOC(=O)c1ccc(/C(=C2\C=CC=N2)c2ccc(C3=N/C(=C(/c4ccc(C)cc4)c4ccc[nH]4)C=C3)[nH]2)cc1
InChIInChI=1S/C33H26N4O2/c1-21-7-9-22(10-8-21)31(27-5-3-19-34-27)29-17-15-25(36-29)26-16-18-30(37-26)32(28-6-4-20-35-28)23-11-13-24(14-12-23)33(38)39-2/h3-20,34,37H,1-2H3/b31-29-,32-28-
InChIKeyWEUZSXCZXVNWND-PBESHSLOSA-N
MW510.60 g/mol
LogP6.66
Rot. Bonds6

About methyl 4-[(Z)-[5-[(5Z)-5-[(4-methylphenyl)-(1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]-pyrrol-2-ylidenemethyl]benzoate

methyl 4-[(Z)-[5-[(5Z)-5-[(4-methylphenyl)-(1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]-pyrrol-2-ylidenemethyl]benzoate (PubChem CID 139178507) has the molecular formula C33H26N4O2 and a molecular weight of 510.60 g/mol. Its IUPAC name is methyl 4-[(Z)-[5-[(5Z)-5-[(4-methylphenyl)-(1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]-pyrrol-2-ylidenemethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-[5-[(5Z)-5-[(4-methylphenyl)-(1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]-pyrrol-2-ylidenemethyl]benzoate
PubChem CID139178507
Molecular FormulaC33H26N4O2
Molecular Weight510.60 g/mol
Exact Mass510.21
IUPAC Namemethyl 4-[(Z)-[5-[(5Z)-5-[(4-methylphenyl)-(1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]-pyrrol-2-ylidenemethyl]benzoate
SMILESCOC(=O)c1ccc(/C(=C2\C=CC=N2)c2ccc(C3=N/C(=C(/c4ccc(C)cc4)c4ccc[nH]4)C=C3)[nH]2)cc1
InChIInChI=1S/C33H26N4O2/c1-21-7-9-22(10-8-21)31(27-5-3-19-34-27)29-17-15-25(36-29)26-16-18-30(37-26)32(28-6-4-20-35-28)23-11-13-24(14-12-23)33(38)39-2/h3-20,34,37H,1-2H3/b31-29-,32-28-
InChIKeyWEUZSXCZXVNWND-PBESHSLOSA-N
XLogP6.66
TPSA82.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.60
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(Z)-[5-[(5Z)-5-[(4-methylphenyl)-(1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]-pyrrol-2-ylidenemethyl]benzoate with MolForge

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Related Compounds

Methyl indole-6-carboxylate
CID 639844
ethyl 3-(pyridin-4-yl)-1H-indole-6-carboxylate
CID 44410730
methyl 4-[[3-(1H-indol-3-yl)propanoylamino]methyl]benzoate
CID 2468757
methyl 4-(2-benzylbenzoyl)-5-methyl-1H-pyrrole-3-carboxylate
CID 14962120
methyl 4-(2-benzylbenzoyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 14962123
2-phenyl-3-(4-pyridyl)-5-[(4-carboxy)phenyl]-1H-pyrrole
CID 44323661
4-(5-Phenyl-4-pyridin-4-yl-1H-pyrrol-2-yl)-benzoic acid ethyl ester
CID 44323946
methyl 4-phenyl-1H-pyrrole-2-carboxylate
CID 11593641
4-[4-(4-Fluoro-phenyl)-5-pyridin-4-yl-1H-pyrrol-2-yl]-benzoic acid
CID 44372376
4-[4-(4-Fluoro-phenyl)-5-pyridin-4-yl-1H-pyrrol-2-yl]-benzoic acid ethyl ester
CID 44373103
methyl 4-[(E)-3-[1H-indol-7-ylmethyl(methyl)amino]prop-1-enyl]benzoate;hydrochloride
CID 137652037
[(E)-1-(1H-pyrrol-2-yl)ethylideneamino] 4-(trifluoromethyl)benzoate
CID 135445569

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-[5-[(5Z)-5-[(4-methylphenyl)-(1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]-pyrrol-2-ylidenemethyl]benzoate?
The IUPAC name of methyl 4-[(Z)-[5-[(5Z)-5-[(4-methylphenyl)-(1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]-pyrrol-2-ylidenemethyl]benzoate (CID 139178507) is methyl 4-[(Z)-[5-[(5Z)-5-[(4-methylphenyl)-(1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]-pyrrol-2-ylidenemethyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-[5-[(5Z)-5-[(4-methylphenyl)-(1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]-pyrrol-2-ylidenemethyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-[5-[(5Z)-5-[(4-methylphenyl)-(1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]-pyrrol-2-ylidenemethyl]benzoate is COC(=O)c1ccc(/C(=C2\C=CC=N2)c2ccc(C3=N/C(=C(/c4ccc(C)cc4)c4ccc[nH]4)C=C3)[nH]2)cc1.
What is the InChIKey of methyl 4-[(Z)-[5-[(5Z)-5-[(4-methylphenyl)-(1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]-pyrrol-2-ylidenemethyl]benzoate?
The InChIKey is WEUZSXCZXVNWND-PBESHSLOSA-N. The full InChI is InChI=1S/C33H26N4O2/c1-21-7-9-22(10-8-21)31(27-5-3-19-34-27)29-17-15-25(36-29)26-16-18-30(37-26)32(28-6-4-20-35-28)23-11-13-24(14-12-23)33(38)39-2/h3-20,34,37H,1-2H3/b31-29-,32-28-.
What are the key properties of methyl 4-[(Z)-[5-[(5Z)-5-[(4-methylphenyl)-(1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]-pyrrol-2-ylidenemethyl]benzoate?
methyl 4-[(Z)-[5-[(5Z)-5-[(4-methylphenyl)-(1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]-pyrrol-2-ylidenemethyl]benzoate has a molecular weight of 510.60 g/mol, XLogP of 6.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-[5-[(5Z)-5-[(4-methylphenyl)-(1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]-1H-pyrrol-2-yl]-pyrrol-2-ylidenemethyl]benzoate is sourced from PubChem (CID 139178507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).