methyl (E)-3-[4-[N-(3,4-dimethylphenyl)-4-(4-phenylphenyl)anilino]phenyl]prop-2-enoate

C36H31NO2 — CID 58403190

IUPACmethyl (E)-3-[4-[N-(3,4-dimethylphenyl)-4-(4-phenylphenyl)anilino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(N(c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C36H31NO2/c1-26-9-19-35(25-27(26)2)37(33-20-10-28(11-21-33)12-24-36(38)39-3)34-22-17-32(18-23-34)31-15-13-30(14-16-31)29-7-5-4-6-8-29/h4-25H,1-3H3/b24-12+
InChIKeyLJDWOPCYIIPZJR-WYMPLXKRSA-N
MW509.65 g/mol
LogP9.29
Rot. Bonds7

About methyl (E)-3-[4-[N-(3,4-dimethylphenyl)-4-(4-phenylphenyl)anilino]phenyl]prop-2-enoate

methyl (E)-3-[4-[N-(3,4-dimethylphenyl)-4-(4-phenylphenyl)anilino]phenyl]prop-2-enoate (PubChem CID 58403190) has the molecular formula C36H31NO2 and a molecular weight of 509.65 g/mol. Its IUPAC name is methyl (E)-3-[4-[N-(3,4-dimethylphenyl)-4-(4-phenylphenyl)anilino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[N-(3,4-dimethylphenyl)-4-(4-phenylphenyl)anilino]phenyl]prop-2-enoate
PubChem CID58403190
Molecular FormulaC36H31NO2
Molecular Weight509.65 g/mol
Exact Mass509.24
IUPAC Namemethyl (E)-3-[4-[N-(3,4-dimethylphenyl)-4-(4-phenylphenyl)anilino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(N(c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C36H31NO2/c1-26-9-19-35(25-27(26)2)37(33-20-10-28(11-21-33)12-24-36(38)39-3)34-22-17-32(18-23-34)31-15-13-30(14-16-31)29-7-5-4-6-8-29/h4-25H,1-3H3/b24-12+
InChIKeyLJDWOPCYIIPZJR-WYMPLXKRSA-N
XLogP9.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-[4-(3-methoxy-3-oxoprop-1-enyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]prop-2-enoate
CID 76777420
1-N,4-N-bis(3,4-dimethylphenyl)-1-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 59470459
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
N-[4-[4-[4-(N-(3,4-dimethylphenyl)anilino)phenyl]phenyl]phenyl]-3,4-dimethyl-N-phenylaniline
CID 137434908
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
N-[4-[2-[4-(N-(3,4-dimethylphenyl)-4-methylanilino)phenyl]ethenyl]phenyl]-3,4-dimethyl-N-(4-methylphenyl)aniline
CID 123191031
3-methyl-N-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 91343059
2-[4-(N-(3,4-dimethylphenyl)-4-phenylanilino)phenyl]ethyl prop-2-enoate
CID 170007474
N-[4-[2-[6-[2-[4-(N-(3,4-dimethylphenyl)anilino)phenyl]ethenyl]naphthalen-2-yl]ethenyl]phenyl]-3,4-dimethyl-N-phenylaniline
CID 59933553
N-[4-[2-[4-[2-[4-[N-(3,4-dimethylphenyl)-4-(2,2-diphenylethenyl)anilino]phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-[4-(2,2-diphenylethenyl)phenyl]-3,4-dimethylaniline
CID 72573967
3-methyl-N-(3-methylphenyl)-N-[4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]aniline
CID 90810762

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[N-(3,4-dimethylphenyl)-4-(4-phenylphenyl)anilino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[N-(3,4-dimethylphenyl)-4-(4-phenylphenyl)anilino]phenyl]prop-2-enoate (CID 58403190) is methyl (E)-3-[4-[N-(3,4-dimethylphenyl)-4-(4-phenylphenyl)anilino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[N-(3,4-dimethylphenyl)-4-(4-phenylphenyl)anilino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[N-(3,4-dimethylphenyl)-4-(4-phenylphenyl)anilino]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(N(c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of methyl (E)-3-[4-[N-(3,4-dimethylphenyl)-4-(4-phenylphenyl)anilino]phenyl]prop-2-enoate?
The InChIKey is LJDWOPCYIIPZJR-WYMPLXKRSA-N. The full InChI is InChI=1S/C36H31NO2/c1-26-9-19-35(25-27(26)2)37(33-20-10-28(11-21-33)12-24-36(38)39-3)34-22-17-32(18-23-34)31-15-13-30(14-16-31)29-7-5-4-6-8-29/h4-25H,1-3H3/b24-12+.
What are the key properties of methyl (E)-3-[4-[N-(3,4-dimethylphenyl)-4-(4-phenylphenyl)anilino]phenyl]prop-2-enoate?
methyl (E)-3-[4-[N-(3,4-dimethylphenyl)-4-(4-phenylphenyl)anilino]phenyl]prop-2-enoate has a molecular weight of 509.65 g/mol, XLogP of 9.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[N-(3,4-dimethylphenyl)-4-(4-phenylphenyl)anilino]phenyl]prop-2-enoate is sourced from PubChem (CID 58403190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).