4-[[4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid

C24H24N2O5 — CID 126198729

IUPAC4-[[4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(/C=C(/C#N)C(=O)NC2CCCC2)ccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H24N2O5/c1-30-22-13-17(12-19(14-25)23(27)26-20-4-2-3-5-20)8-11-21(22)31-15-16-6-9-18(10-7-16)24(28)29/h6-13,20H,2-5,15H2,1H3,(H,26,27)(H,28,29)/b19-12-
InChIKeyDKPAWQGTXKDYGT-UNOMPAQXSA-N
MW420.47 g/mol
LogP3.94
Rot. Bonds8

About 4-[[4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid

4-[[4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid (PubChem CID 126198729) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is 4-[[4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
PubChem CID126198729
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Name4-[[4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(/C=C(/C#N)C(=O)NC2CCCC2)ccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H24N2O5/c1-30-22-13-17(12-19(14-25)23(27)26-20-4-2-3-5-20)8-11-21(22)31-15-16-6-9-18(10-7-16)24(28)29/h6-13,20H,2-5,15H2,1H3,(H,26,27)(H,28,29)/b19-12-
InChIKeyDKPAWQGTXKDYGT-UNOMPAQXSA-N
XLogP3.94
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid with MolForge

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Related Compounds

4-[[4-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoate
CID 2269013
(E)-2-cyano-N-cyclohexyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 7784022
2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 94851253
4-[[4-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 40603710
(E)-3-[3,4-bis(phenylmethoxy)phenyl]-2-cyano-N-cyclopropylprop-2-enamide
CID 35746509
(Z)-2-cyano-N-cyclopentyl-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 124651952
(Z)-2-cyano-N-cyclopentyl-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 124651956
(Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126200801
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclohexylprop-2-enamide
CID 6050634
3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclohexylprop-2-enamide
CID 3844707
(Z)-2-cyano-N-cyclohexyl-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 19183837
4-[[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2,6-diiodophenoxy]methyl]benzoic acid
CID 126342386

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid (CID 126198729) is 4-[[4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid is COc1cc(/C=C(/C#N)C(=O)NC2CCCC2)ccc1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid?
The InChIKey is DKPAWQGTXKDYGT-UNOMPAQXSA-N. The full InChI is InChI=1S/C24H24N2O5/c1-30-22-13-17(12-19(14-25)23(27)26-20-4-2-3-5-20)8-11-21(22)31-15-16-6-9-18(10-7-16)24(28)29/h6-13,20H,2-5,15H2,1H3,(H,26,27)(H,28,29)/b19-12-.
What are the key properties of 4-[[4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid?
4-[[4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 420.47 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126198729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).