2-[4-[4-(3,4-dimethyl-N-naphthalen-1-ylanilino)phenyl]-2-(2-prop-2-enoyloxyethyl)phenyl]ethyl prop-2-enoate

C40H37NO4 — CID 58876588

IUPAC2-[4-[4-(3,4-dimethyl-N-naphthalen-1-ylanilino)phenyl]-2-(2-prop-2-enoyloxyethyl)phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1ccc(-c2ccc(N(c3ccc(C)c(C)c3)c3cccc4ccccc34)cc2)cc1CCOC(=O)C=C
InChIInChI=1S/C40H37NO4/c1-5-39(42)44-24-22-31-15-16-33(27-34(31)23-25-45-40(43)6-2)30-17-20-35(21-18-30)41(36-19-14-28(3)29(4)26-36)38-13-9-11-32-10-7-8-12-37(32)38/h5-21,26-27H,1-2,22-25H2,3-4H3
InChIKeyPPEJJAQDAGABOA-UHFFFAOYSA-N
MW595.74 g/mol
LogP9.14
Rot. Bonds12

About 2-[4-[4-(3,4-dimethyl-N-naphthalen-1-ylanilino)phenyl]-2-(2-prop-2-enoyloxyethyl)phenyl]ethyl prop-2-enoate

2-[4-[4-(3,4-dimethyl-N-naphthalen-1-ylanilino)phenyl]-2-(2-prop-2-enoyloxyethyl)phenyl]ethyl prop-2-enoate (PubChem CID 58876588) has the molecular formula C40H37NO4 and a molecular weight of 595.74 g/mol. Its IUPAC name is 2-[4-[4-(3,4-dimethyl-N-naphthalen-1-ylanilino)phenyl]-2-(2-prop-2-enoyloxyethyl)phenyl]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[4-[4-(3,4-dimethyl-N-naphthalen-1-ylanilino)phenyl]-2-(2-prop-2-enoyloxyethyl)phenyl]ethyl prop-2-enoate
PubChem CID58876588
Molecular FormulaC40H37NO4
Molecular Weight595.74 g/mol
Exact Mass595.27
IUPAC Name2-[4-[4-(3,4-dimethyl-N-naphthalen-1-ylanilino)phenyl]-2-(2-prop-2-enoyloxyethyl)phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1ccc(-c2ccc(N(c3ccc(C)c(C)c3)c3cccc4ccccc34)cc2)cc1CCOC(=O)C=C
InChIInChI=1S/C40H37NO4/c1-5-39(42)44-24-22-31-15-16-33(27-34(31)23-25-45-40(43)6-2)30-17-20-35(21-18-30)41(36-19-14-28(3)29(4)26-36)38-13-9-11-32-10-7-8-12-37(32)38/h5-21,26-27H,1-2,22-25H2,3-4H3
InChIKeyPPEJJAQDAGABOA-UHFFFAOYSA-N
XLogP9.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.74
LogP ≤ 59.14
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

2-[4-(N-(3,4-dimethylphenyl)-4-phenylanilino)phenyl]ethyl prop-2-enoate
CID 170007474
3-[4-(N-(3,4-dimethylphenyl)-4-phenylanilino)phenyl]propyl prop-2-enoate
CID 58571420
[2-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenyl]methyl prop-2-enoate
CID 155273416
N-(3,4-dimethylphenyl)-N-phenylnaphthalen-1-amine
CID 123561846
2-[4-(N-(9,9-dimethylfluoren-2-yl)-3,4-dimethylanilino)phenyl]ethyl prop-2-enoate
CID 170007475
2-[2-(2-hydroxyethyl)-5-(4-propylphenyl)phenyl]ethyl prop-2-enoate
CID 134193082
N-[4-[4-[6-[4-[4-(2,4-dimethyl-N-naphthalen-1-ylanilino)phenyl]phenyl]anthracen-2-yl]phenyl]phenyl]-N-(3,4-dimethylphenyl)naphthalen-1-amine;N-(2,4-dimethylphenyl)-N-[4-[4-[6-[4-[4-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)phenyl]phenyl]anthracen-2-yl]phenyl]phenyl]-2,4-dimethylaniline
CID 160901094
2-[4-[N-(3,4-dimethylphenyl)-4-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl 2-methylprop-2-enoate
CID 139538030
2-[4-[2-[4-(N-(4-phenylphenyl)anilino)phenyl]ethyl]phenyl]ethyl prop-2-enoate
CID 59399913
3-[4-[N-[4-methyl-3-[4-(4-phenylphenyl)phenyl]phenyl]-4-(3-prop-2-enoyloxypropoxy)anilino]phenoxy]propyl prop-2-enoate
CID 135253996
N-[4-[4-(N-naphthalen-1-yl-3-phenylanilino)phenyl]phenyl]-N-(3-phenylphenyl)naphthalen-1-amine
CID 166859975
N-[4-[4-(4-ethenyl-N-(3-methylphenyl)anilino)phenyl]phenyl]-3-methyl-N-phenylaniline;N-[4-[4-(4-ethenyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-(4-ethenylphenyl)naphthalen-1-amine;2-[3-(N-[4-(N-[3-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]anilino)phenyl]anilino)phenyl]ethyl 2-methylprop-2-enoate
CID 162000453

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3,4-dimethyl-N-naphthalen-1-ylanilino)phenyl]-2-(2-prop-2-enoyloxyethyl)phenyl]ethyl prop-2-enoate?
The IUPAC name of 2-[4-[4-(3,4-dimethyl-N-naphthalen-1-ylanilino)phenyl]-2-(2-prop-2-enoyloxyethyl)phenyl]ethyl prop-2-enoate (CID 58876588) is 2-[4-[4-(3,4-dimethyl-N-naphthalen-1-ylanilino)phenyl]-2-(2-prop-2-enoyloxyethyl)phenyl]ethyl prop-2-enoate.
What is the SMILES notation for 2-[4-[4-(3,4-dimethyl-N-naphthalen-1-ylanilino)phenyl]-2-(2-prop-2-enoyloxyethyl)phenyl]ethyl prop-2-enoate?
The canonical SMILES for 2-[4-[4-(3,4-dimethyl-N-naphthalen-1-ylanilino)phenyl]-2-(2-prop-2-enoyloxyethyl)phenyl]ethyl prop-2-enoate is C=CC(=O)OCCc1ccc(-c2ccc(N(c3ccc(C)c(C)c3)c3cccc4ccccc34)cc2)cc1CCOC(=O)C=C.
What is the InChIKey of 2-[4-[4-(3,4-dimethyl-N-naphthalen-1-ylanilino)phenyl]-2-(2-prop-2-enoyloxyethyl)phenyl]ethyl prop-2-enoate?
The InChIKey is PPEJJAQDAGABOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37NO4/c1-5-39(42)44-24-22-31-15-16-33(27-34(31)23-25-45-40(43)6-2)30-17-20-35(21-18-30)41(36-19-14-28(3)29(4)26-36)38-13-9-11-32-10-7-8-12-37(32)38/h5-21,26-27H,1-2,22-25H2,3-4H3.
What are the key properties of 2-[4-[4-(3,4-dimethyl-N-naphthalen-1-ylanilino)phenyl]-2-(2-prop-2-enoyloxyethyl)phenyl]ethyl prop-2-enoate?
2-[4-[4-(3,4-dimethyl-N-naphthalen-1-ylanilino)phenyl]-2-(2-prop-2-enoyloxyethyl)phenyl]ethyl prop-2-enoate has a molecular weight of 595.74 g/mol, XLogP of 9.14, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3,4-dimethyl-N-naphthalen-1-ylanilino)phenyl]-2-(2-prop-2-enoyloxyethyl)phenyl]ethyl prop-2-enoate is sourced from PubChem (CID 58876588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).