[4-[4-(2-methylprop-2-enoyl)-N-(4-phenoxyphenyl)anilino]phenyl]methyl prop-2-enoate

C32H27NO4 — CID 90291381

IUPAC[4-[4-(2-methylprop-2-enoyl)-N-(4-phenoxyphenyl)anilino]phenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1ccc(N(c2ccc(Oc3ccccc3)cc2)c2ccc(C(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C32H27NO4/c1-4-31(34)36-22-24-10-14-26(15-11-24)33(27-16-12-25(13-17-27)32(35)23(2)3)28-18-20-30(21-19-28)37-29-8-6-5-7-9-29/h4-21H,1-2,22H2,3H3
InChIKeyZBWARSANGJZKRX-UHFFFAOYSA-N
MW489.57 g/mol
LogP7.94
Rot. Bonds10

About [4-[4-(2-methylprop-2-enoyl)-N-(4-phenoxyphenyl)anilino]phenyl]methyl prop-2-enoate

[4-[4-(2-methylprop-2-enoyl)-N-(4-phenoxyphenyl)anilino]phenyl]methyl prop-2-enoate (PubChem CID 90291381) has the molecular formula C32H27NO4 and a molecular weight of 489.57 g/mol. Its IUPAC name is [4-[4-(2-methylprop-2-enoyl)-N-(4-phenoxyphenyl)anilino]phenyl]methyl prop-2-enoate.

Molecular Properties

Compound Name[4-[4-(2-methylprop-2-enoyl)-N-(4-phenoxyphenyl)anilino]phenyl]methyl prop-2-enoate
PubChem CID90291381
Molecular FormulaC32H27NO4
Molecular Weight489.57 g/mol
Exact Mass489.19
IUPAC Name[4-[4-(2-methylprop-2-enoyl)-N-(4-phenoxyphenyl)anilino]phenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1ccc(N(c2ccc(Oc3ccccc3)cc2)c2ccc(C(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C32H27NO4/c1-4-31(34)36-22-24-10-14-26(15-11-24)33(27-16-12-25(13-17-27)32(35)23(2)3)28-18-20-30(21-19-28)37-29-8-6-5-7-9-29/h4-21H,1-2,22H2,3H3
InChIKeyZBWARSANGJZKRX-UHFFFAOYSA-N
XLogP7.94
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 57.94
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

[4-(4-methyl-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino)phenyl] 2-methylprop-2-enoate
CID 59832655
[4-(N-(4-benzoylphenyl)-4-ethenylanilino)phenyl]methyl prop-2-enoate
CID 59935411
[4-[4-(prop-2-enoyloxymethyl)-N-[4-[[4-(prop-2-enoyloxymethyl)phenoxy]methoxy]phenyl]anilino]phenyl]methyl prop-2-enoate
CID 59716165
[4-(N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]anilino)phenyl]methyl prop-2-enoate
CID 135297284
[4-(N-naphthalen-2-yl-4-prop-2-enoyloxyanilino)phenyl]methyl 2-methylprop-2-enoate
CID 59832740
4-O-[(4-phenoxyphenyl)methyl] 1-O-propyl (E)-but-2-enedioate
CID 91743214
[4-[4-(2-methylprop-2-enoyloxymethyl)-N-(4-phenylphenyl)anilino]phenyl]methyl 2-methylprop-2-enoate
CID 59832811
[4-[4-(prop-2-enoyloxymethyl)-N-pyridin-2-ylanilino]phenyl]methyl prop-2-enoate
CID 59935337
[4-[4-(prop-2-enoyloxymethyl)benzoyl]phenyl]methyl prop-2-enoate
CID 171722962
benzyl 2-methylprop-2-enoate;benzyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 158940006
[4-[4-(prop-2-enoyloxymethyl)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)benzoate
CID 20718187
[4-[N-[9,9-dimethyl-7-[4-(prop-2-enoyloxymethyl)-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino]fluoren-2-yl]-4-(prop-2-enoyloxymethyl)anilino]phenyl]methyl prop-2-enoate
CID 58385641

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-methylprop-2-enoyl)-N-(4-phenoxyphenyl)anilino]phenyl]methyl prop-2-enoate?
The IUPAC name of [4-[4-(2-methylprop-2-enoyl)-N-(4-phenoxyphenyl)anilino]phenyl]methyl prop-2-enoate (CID 90291381) is [4-[4-(2-methylprop-2-enoyl)-N-(4-phenoxyphenyl)anilino]phenyl]methyl prop-2-enoate.
What is the SMILES notation for [4-[4-(2-methylprop-2-enoyl)-N-(4-phenoxyphenyl)anilino]phenyl]methyl prop-2-enoate?
The canonical SMILES for [4-[4-(2-methylprop-2-enoyl)-N-(4-phenoxyphenyl)anilino]phenyl]methyl prop-2-enoate is C=CC(=O)OCc1ccc(N(c2ccc(Oc3ccccc3)cc2)c2ccc(C(=O)C(=C)C)cc2)cc1.
What is the InChIKey of [4-[4-(2-methylprop-2-enoyl)-N-(4-phenoxyphenyl)anilino]phenyl]methyl prop-2-enoate?
The InChIKey is ZBWARSANGJZKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27NO4/c1-4-31(34)36-22-24-10-14-26(15-11-24)33(27-16-12-25(13-17-27)32(35)23(2)3)28-18-20-30(21-19-28)37-29-8-6-5-7-9-29/h4-21H,1-2,22H2,3H3.
What are the key properties of [4-[4-(2-methylprop-2-enoyl)-N-(4-phenoxyphenyl)anilino]phenyl]methyl prop-2-enoate?
[4-[4-(2-methylprop-2-enoyl)-N-(4-phenoxyphenyl)anilino]phenyl]methyl prop-2-enoate has a molecular weight of 489.57 g/mol, XLogP of 7.94, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-methylprop-2-enoyl)-N-(4-phenoxyphenyl)anilino]phenyl]methyl prop-2-enoate is sourced from PubChem (CID 90291381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).