3-[4-[N-naphthalen-2-yl-4-(3-prop-2-enoyloxypropyl)anilino]phenyl]propyl prop-2-enoate

C34H33NO4 — CID 170682277

IUPAC3-[4-[N-naphthalen-2-yl-4-(3-prop-2-enoyloxypropyl)anilino]phenyl]propyl prop-2-enoate
SMILESC=CC(=O)OCCCc1ccc(N(c2ccc(CCCOC(=O)C=C)cc2)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C34H33NO4/c1-3-33(36)38-23-7-9-26-13-18-30(19-14-26)35(32-22-17-28-11-5-6-12-29(28)25-32)31-20-15-27(16-21-31)10-8-24-39-34(37)4-2/h3-6,11-22,25H,1-2,7-10,23-24H2
InChIKeyCVBUFIJGPMENFC-UHFFFAOYSA-N
MW519.64 g/mol
LogP7.63
Rot. Bonds13

About 3-[4-[N-naphthalen-2-yl-4-(3-prop-2-enoyloxypropyl)anilino]phenyl]propyl prop-2-enoate

3-[4-[N-naphthalen-2-yl-4-(3-prop-2-enoyloxypropyl)anilino]phenyl]propyl prop-2-enoate (PubChem CID 170682277) has the molecular formula C34H33NO4 and a molecular weight of 519.64 g/mol. Its IUPAC name is 3-[4-[N-naphthalen-2-yl-4-(3-prop-2-enoyloxypropyl)anilino]phenyl]propyl prop-2-enoate.

Molecular Properties

Compound Name3-[4-[N-naphthalen-2-yl-4-(3-prop-2-enoyloxypropyl)anilino]phenyl]propyl prop-2-enoate
PubChem CID170682277
Molecular FormulaC34H33NO4
Molecular Weight519.64 g/mol
Exact Mass519.24
IUPAC Name3-[4-[N-naphthalen-2-yl-4-(3-prop-2-enoyloxypropyl)anilino]phenyl]propyl prop-2-enoate
SMILESC=CC(=O)OCCCc1ccc(N(c2ccc(CCCOC(=O)C=C)cc2)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C34H33NO4/c1-3-33(36)38-23-7-9-26-13-18-30(19-14-26)35(32-22-17-28-11-5-6-12-29(28)25-32)31-20-15-27(16-21-31)10-8-24-39-34(37)4-2/h3-6,11-22,25H,1-2,7-10,23-24H2
InChIKeyCVBUFIJGPMENFC-UHFFFAOYSA-N
XLogP7.63
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.64
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(N-(3,4-dimethylphenyl)-4-phenylanilino)phenyl]propyl prop-2-enoate
CID 58571420
3-[3-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl]-5-(3-prop-2-enoyloxypropyl)phenyl]propyl prop-2-enoate
CID 58876614
3-[4-[4-(3-buta-1,3-dien-2-yloxypropyl)-N-(4-phenylphenyl)anilino]phenyl]propyl prop-2-enoate
CID 170284469
2-[4-[N-(4-prop-2-enoyloxyphenyl)-4-[4-(N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]anilino]phenyl]ethyl prop-2-enoate
CID 22089877
2-[3-(4-methoxy-N-phenanthren-2-ylanilino)-5-(2-prop-2-enoyloxyethyl)phenyl]ethyl prop-2-enoate
CID 58876598
[4-(N-naphthalen-2-yl-4-prop-2-enoyloxyanilino)phenyl]methyl 2-methylprop-2-enoate
CID 59832740
2-[4-[2-[4-(N-(4-phenylphenyl)anilino)phenyl]ethyl]phenyl]ethyl prop-2-enoate
CID 59399913
11-naphthalen-2-yloxyundecyl prop-2-enoate
CID 164916140
6-naphthalen-2-yloxyhexyl prop-2-enoate
CID 22598602
2-[4-(N-(3,4-dimethylphenyl)-4-phenylanilino)phenyl]ethyl prop-2-enoate
CID 170007474
2-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenoxy]ethyl prop-2-enoate;2-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenyl]ethyl prop-2-enoate;3-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenyl]propyl prop-2-enoate;2-[4-[N-(3,4-dimethylphenyl)-4-(2-prop-2-enoyloxyethyl)anilino]phenyl]ethyl prop-2-enoate;2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethyl prop-2-enoate;3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]propyl prop-2-enoate;[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl] prop-2-enoate;[4-[2-[4-(N-phenylanilino)phenyl]ethyl]phenyl] prop-2-enoate
CID 158760784
[6-[4-(N-phenylanilino)-N-(6-prop-2-enoyloxynaphthalen-2-yl)anilino]naphthalen-2-yl] prop-2-enoate
CID 58520027

Frequently Asked Questions

What is the IUPAC name of 3-[4-[N-naphthalen-2-yl-4-(3-prop-2-enoyloxypropyl)anilino]phenyl]propyl prop-2-enoate?
The IUPAC name of 3-[4-[N-naphthalen-2-yl-4-(3-prop-2-enoyloxypropyl)anilino]phenyl]propyl prop-2-enoate (CID 170682277) is 3-[4-[N-naphthalen-2-yl-4-(3-prop-2-enoyloxypropyl)anilino]phenyl]propyl prop-2-enoate.
What is the SMILES notation for 3-[4-[N-naphthalen-2-yl-4-(3-prop-2-enoyloxypropyl)anilino]phenyl]propyl prop-2-enoate?
The canonical SMILES for 3-[4-[N-naphthalen-2-yl-4-(3-prop-2-enoyloxypropyl)anilino]phenyl]propyl prop-2-enoate is C=CC(=O)OCCCc1ccc(N(c2ccc(CCCOC(=O)C=C)cc2)c2ccc3ccccc3c2)cc1.
What is the InChIKey of 3-[4-[N-naphthalen-2-yl-4-(3-prop-2-enoyloxypropyl)anilino]phenyl]propyl prop-2-enoate?
The InChIKey is CVBUFIJGPMENFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33NO4/c1-3-33(36)38-23-7-9-26-13-18-30(19-14-26)35(32-22-17-28-11-5-6-12-29(28)25-32)31-20-15-27(16-21-31)10-8-24-39-34(37)4-2/h3-6,11-22,25H,1-2,7-10,23-24H2.
What are the key properties of 3-[4-[N-naphthalen-2-yl-4-(3-prop-2-enoyloxypropyl)anilino]phenyl]propyl prop-2-enoate?
3-[4-[N-naphthalen-2-yl-4-(3-prop-2-enoyloxypropyl)anilino]phenyl]propyl prop-2-enoate has a molecular weight of 519.64 g/mol, XLogP of 7.63, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[N-naphthalen-2-yl-4-(3-prop-2-enoyloxypropyl)anilino]phenyl]propyl prop-2-enoate is sourced from PubChem (CID 170682277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).