methyl 3-[4-[4-(3-methoxy-3-oxoprop-1-enyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]prop-2-enoate

C38H31NO4 — CID 76777420

IUPACmethyl 3-[4-[4-(3-methoxy-3-oxoprop-1-enyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(N(c2ccc(C=CC(=O)OC)cc2)c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C38H31NO4/c1-42-37(40)26-12-28-8-20-34(21-9-28)39(35-22-10-29(11-23-35)13-27-38(41)43-2)36-24-18-33(19-25-36)32-16-14-31(15-17-32)30-6-4-3-5-7-30/h3-27H,1-2H3
InChIKeyYVDKKOBGWAFSEG-UHFFFAOYSA-N
MW565.67 g/mol
LogP8.86
Rot. Bonds9

About methyl 3-[4-[4-(3-methoxy-3-oxoprop-1-enyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]prop-2-enoate

methyl 3-[4-[4-(3-methoxy-3-oxoprop-1-enyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]prop-2-enoate (PubChem CID 76777420) has the molecular formula C38H31NO4 and a molecular weight of 565.67 g/mol. Its IUPAC name is methyl 3-[4-[4-(3-methoxy-3-oxoprop-1-enyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-[4-(3-methoxy-3-oxoprop-1-enyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]prop-2-enoate
PubChem CID76777420
Molecular FormulaC38H31NO4
Molecular Weight565.67 g/mol
Exact Mass565.23
IUPAC Namemethyl 3-[4-[4-(3-methoxy-3-oxoprop-1-enyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(N(c2ccc(C=CC(=O)OC)cc2)c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C38H31NO4/c1-42-37(40)26-12-28-8-20-34(21-9-28)39(35-22-10-29(11-23-35)13-27-38(41)43-2)36-24-18-33(19-25-36)32-16-14-31(15-17-32)30-6-4-3-5-7-30/h3-27H,1-2H3
InChIKeyYVDKKOBGWAFSEG-UHFFFAOYSA-N
XLogP8.86
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.67
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[4-[N-(3,4-dimethylphenyl)-4-(4-phenylphenyl)anilino]phenyl]prop-2-enoate
CID 58403190
methyl (E)-3-[4-[4-[(1E)-3-methoxybuta-1,3-dienyl]-N-[4-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-N-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]anilino]phenyl]phenyl]phenyl]anilino]phenyl]prop-2-enoate
CID 88859253
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
ethyl 3-[4-(N-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]anilino)phenyl]prop-2-enoate
CID 139035919
cyclopropane;methyl 5-(4-phenylphenyl)penta-2,4-dienoate
CID 88841794
N-phenyl-N-[4-(4-phenylphenyl)phenyl]-4-[(E)-2-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]ethenyl]aniline
CID 59533083
N-phenyl-N-(4-phenylphenyl)-4-[(E)-2-[4-(N-(4-phenylphenyl)anilino)phenyl]ethenyl]aniline
CID 58715854
3-[4-(N-[4-(2-carboxyethenyl)phenyl]anilino)phenyl]prop-2-enoic acid
CID 123784938
methyl (E)-3-[4-[acetyl(methyl)amino]phenyl]prop-2-enoate
CID 132562862
(4-phenylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 6275541
methyl 3-[4-(3,5-difluorophenyl)phenyl]prop-2-enoate
CID 77236379
methyl (E)-3-(4-formylphenyl)prop-2-enoate
CID 11008713

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[4-(3-methoxy-3-oxoprop-1-enyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[4-[4-(3-methoxy-3-oxoprop-1-enyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]prop-2-enoate (CID 76777420) is methyl 3-[4-[4-(3-methoxy-3-oxoprop-1-enyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-[4-(3-methoxy-3-oxoprop-1-enyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-[4-(3-methoxy-3-oxoprop-1-enyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]prop-2-enoate is COC(=O)C=Cc1ccc(N(c2ccc(C=CC(=O)OC)cc2)c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of methyl 3-[4-[4-(3-methoxy-3-oxoprop-1-enyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]prop-2-enoate?
The InChIKey is YVDKKOBGWAFSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31NO4/c1-42-37(40)26-12-28-8-20-34(21-9-28)39(35-22-10-29(11-23-35)13-27-38(41)43-2)36-24-18-33(19-25-36)32-16-14-31(15-17-32)30-6-4-3-5-7-30/h3-27H,1-2H3.
What are the key properties of methyl 3-[4-[4-(3-methoxy-3-oxoprop-1-enyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]prop-2-enoate?
methyl 3-[4-[4-(3-methoxy-3-oxoprop-1-enyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]prop-2-enoate has a molecular weight of 565.67 g/mol, XLogP of 8.86, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[4-(3-methoxy-3-oxoprop-1-enyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]prop-2-enoate is sourced from PubChem (CID 76777420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).