benzyl 4-[(Z)-1-chloro-3-oxoprop-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C17H16ClNO3 — CID 1268773

IUPACbenzyl 4-[(Z)-1-chloro-3-oxoprop-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCc1[nH]c(C(=O)OCc2ccccc2)c(C)c1/C(Cl)=C/C=O
InChIInChI=1S/C17H16ClNO3/c1-11-15(14(18)8-9-20)12(2)19-16(11)17(21)22-10-13-6-4-3-5-7-13/h3-9,19H,10H2,1-2H3/b14-8-
InChIKeyBVMIUXPMLUYVFO-ZSOIEALJSA-N
MW317.77 g/mol
LogP3.77
Rot. Bonds5

About benzyl 4-[(Z)-1-chloro-3-oxoprop-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

benzyl 4-[(Z)-1-chloro-3-oxoprop-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 1268773) has the molecular formula C17H16ClNO3 and a molecular weight of 317.77 g/mol. Its IUPAC name is benzyl 4-[(Z)-1-chloro-3-oxoprop-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(Z)-1-chloro-3-oxoprop-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID1268773
Molecular FormulaC17H16ClNO3
Molecular Weight317.77 g/mol
Exact Mass317.08
IUPAC Namebenzyl 4-[(Z)-1-chloro-3-oxoprop-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCc1[nH]c(C(=O)OCc2ccccc2)c(C)c1/C(Cl)=C/C=O
InChIInChI=1S/C17H16ClNO3/c1-11-15(14(18)8-9-20)12(2)19-16(11)17(21)22-10-13-6-4-3-5-7-13/h3-9,19H,10H2,1-2H3/b14-8-
InChIKeyBVMIUXPMLUYVFO-ZSOIEALJSA-N
XLogP3.77
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-[2-(dimethylamino)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 170895690
4-O-[(4-chlorophenyl)methyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198663
3-ethoxycarbonyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylate
CID 25181284
2-O-[(4-bromophenyl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2660217
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
3-ethyl-5-methyl-4-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylic acid
CID 141106715
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
2-O-[(2-chlorophenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2483201
benzyl 3,5-dimethyl-4-octyl-1H-pyrrole-2-carboxylate
CID 14056635
ethyl 3,5-dimethyl-4-(3-phenylpropanoyl)-1H-pyrrole-2-carboxylate
CID 590700
methyl 2,4-dimethyl-5-(phenylmethoxycarbamoyl)-1H-pyrrole-3-carboxylate
CID 17426403

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(Z)-1-chloro-3-oxoprop-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of benzyl 4-[(Z)-1-chloro-3-oxoprop-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 1268773) is benzyl 4-[(Z)-1-chloro-3-oxoprop-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 4-[(Z)-1-chloro-3-oxoprop-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for benzyl 4-[(Z)-1-chloro-3-oxoprop-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is Cc1[nH]c(C(=O)OCc2ccccc2)c(C)c1/C(Cl)=C/C=O.
What is the InChIKey of benzyl 4-[(Z)-1-chloro-3-oxoprop-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is BVMIUXPMLUYVFO-ZSOIEALJSA-N. The full InChI is InChI=1S/C17H16ClNO3/c1-11-15(14(18)8-9-20)12(2)19-16(11)17(21)22-10-13-6-4-3-5-7-13/h3-9,19H,10H2,1-2H3/b14-8-.
What are the key properties of benzyl 4-[(Z)-1-chloro-3-oxoprop-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
benzyl 4-[(Z)-1-chloro-3-oxoprop-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 317.77 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(Z)-1-chloro-3-oxoprop-1-enyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 1268773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).