benzyl 5-[[3-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methylidene]-2-oxocyclopentylidene]methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate

C35H34N2O5 — CID 4283801

IUPACbenzyl 5-[[3-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methylidene]-2-oxocyclopentylidene]methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
SMILESCc1c(C=C2CCC(=Cc3[nH]c(C(=O)OCc4ccccc4)c(C)c3C)C2=O)[nH]c(C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C35H34N2O5/c1-21-23(3)31(34(39)41-19-25-11-7-5-8-12-25)36-29(21)17-27-15-16-28(33(27)38)18-30-22(2)24(4)32(37-30)35(40)42-20-26-13-9-6-10-14-26/h5-14,17-18,36-37H,15-16,19-20H2,1-4H3
InChIKeyIFEIUZKJECJWFS-UHFFFAOYSA-N
MW562.67 g/mol
LogP7.12
Rot. Bonds8

About benzyl 5-[[3-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methylidene]-2-oxocyclopentylidene]methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate

benzyl 5-[[3-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methylidene]-2-oxocyclopentylidene]methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 4283801) has the molecular formula C35H34N2O5 and a molecular weight of 562.67 g/mol. Its IUPAC name is benzyl 5-[[3-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methylidene]-2-oxocyclopentylidene]methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[[3-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methylidene]-2-oxocyclopentylidene]methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID4283801
Molecular FormulaC35H34N2O5
Molecular Weight562.67 g/mol
Exact Mass562.25
IUPAC Namebenzyl 5-[[3-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methylidene]-2-oxocyclopentylidene]methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
SMILESCc1c(C=C2CCC(=Cc3[nH]c(C(=O)OCc4ccccc4)c(C)c3C)C2=O)[nH]c(C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C35H34N2O5/c1-21-23(3)31(34(39)41-19-25-11-7-5-8-12-25)36-29(21)17-27-15-16-28(33(27)38)18-30-22(2)24(4)32(37-30)35(40)42-20-26-13-9-6-10-14-26/h5-14,17-18,36-37H,15-16,19-20H2,1-4H3
InChIKeyIFEIUZKJECJWFS-UHFFFAOYSA-N
XLogP7.12
TPSA101.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl 5-[[3-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methylidene]-2-oxocyclopentylidene]methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

benzyl 5-[1-(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)ethenyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 11134630
benzyl 5-benzoyl-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 1230917
benzyl 5-[2,2-dichloro-1-(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 10697978
benzyl 4-ethyl-5-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 177499435
benzyl (6R)-6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 40645015
benzyl 4-ethyl-3-methyl-5-propan-2-yl-1H-pyrrole-2-carboxylate
CID 21051105
benzyl 3,5-dimethyl-4-octyl-1H-pyrrole-2-carboxylate
CID 14056635
benzyl 3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 3459191
3-ethoxycarbonyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylate
CID 25181284
benzyl 4-[(Z)-1-chloro-3-oxoprop-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 1268773
benzyl 6-(4-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 15989911
benzyl (6S)-6-(4-chlorophenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 40645007

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[[3-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methylidene]-2-oxocyclopentylidene]methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of benzyl 5-[[3-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methylidene]-2-oxocyclopentylidene]methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate (CID 4283801) is benzyl 5-[[3-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methylidene]-2-oxocyclopentylidene]methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 5-[[3-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methylidene]-2-oxocyclopentylidene]methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for benzyl 5-[[3-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methylidene]-2-oxocyclopentylidene]methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate is Cc1c(C=C2CCC(=Cc3[nH]c(C(=O)OCc4ccccc4)c(C)c3C)C2=O)[nH]c(C(=O)OCc2ccccc2)c1C.
What is the InChIKey of benzyl 5-[[3-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methylidene]-2-oxocyclopentylidene]methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is IFEIUZKJECJWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O5/c1-21-23(3)31(34(39)41-19-25-11-7-5-8-12-25)36-29(21)17-27-15-16-28(33(27)38)18-30-22(2)24(4)32(37-30)35(40)42-20-26-13-9-6-10-14-26/h5-14,17-18,36-37H,15-16,19-20H2,1-4H3.
What are the key properties of benzyl 5-[[3-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methylidene]-2-oxocyclopentylidene]methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate?
benzyl 5-[[3-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methylidene]-2-oxocyclopentylidene]methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 562.67 g/mol, XLogP of 7.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[[3-[(3,4-dimethyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl)methylidene]-2-oxocyclopentylidene]methyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 4283801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).