[4-[4-[(4-methylcyclohexa-2,4-dien-1-yl)-(4-methylcyclohexen-1-yl)amino]phenyl]phenyl] prop-2-enoate

C29H31NO2 — CID 135128646

IUPAC[4-[4-[(4-methylcyclohexa-2,4-dien-1-yl)-(4-methylcyclohexen-1-yl)amino]phenyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ccc(N(C3=CCC(C)CC3)C3C=CC(C)=CC3)cc2)cc1
InChIInChI=1S/C29H31NO2/c1-4-29(31)32-28-19-11-24(12-20-28)23-9-17-27(18-10-23)30(25-13-5-21(2)6-14-25)26-15-7-22(3)8-16-26/h4-6,9-13,15,17-20,22,25H,1,7-8,14,16H2,2-3H3
InChIKeyKTILPYHTSJWPOL-UHFFFAOYSA-N
MW425.57 g/mol
LogP7.23
Rot. Bonds6

About [4-[4-[(4-methylcyclohexa-2,4-dien-1-yl)-(4-methylcyclohexen-1-yl)amino]phenyl]phenyl] prop-2-enoate

[4-[4-[(4-methylcyclohexa-2,4-dien-1-yl)-(4-methylcyclohexen-1-yl)amino]phenyl]phenyl] prop-2-enoate (PubChem CID 135128646) has the molecular formula C29H31NO2 and a molecular weight of 425.57 g/mol. Its IUPAC name is [4-[4-[(4-methylcyclohexa-2,4-dien-1-yl)-(4-methylcyclohexen-1-yl)amino]phenyl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[4-[(4-methylcyclohexa-2,4-dien-1-yl)-(4-methylcyclohexen-1-yl)amino]phenyl]phenyl] prop-2-enoate
PubChem CID135128646
Molecular FormulaC29H31NO2
Molecular Weight425.57 g/mol
Exact Mass425.24
IUPAC Name[4-[4-[(4-methylcyclohexa-2,4-dien-1-yl)-(4-methylcyclohexen-1-yl)amino]phenyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ccc(N(C3=CCC(C)CC3)C3C=CC(C)=CC3)cc2)cc1
InChIInChI=1S/C29H31NO2/c1-4-29(31)32-28-19-11-24(12-20-28)23-9-17-27(18-10-23)30(25-13-5-21(2)6-14-25)26-15-7-22(3)8-16-26/h4-6,9-13,15,17-20,22,25H,1,7-8,14,16H2,2-3H3
InChIKeyKTILPYHTSJWPOL-UHFFFAOYSA-N
XLogP7.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-[4-[(4-methylcyclohexa-2,4-dien-1-yl)-(4-methylcyclohexen-1-yl)amino]phenyl]phenyl] prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[4-[N-methyl-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
CID 22089909
4-methyl-N-(4-methylcyclohexa-2,4-dien-1-yl)-N-[4-[(E)-2-[4-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]aniline
CID 154950473
[4-[4-(N-phenylanilino)phenyl]phenyl] prop-2-enoate
CID 58800639
[4-[4-(4-phenyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]phenyl] prop-2-enoate
CID 22089914
[4-(4-methyl-N-[4-[2-[4-[2-[4-(4-methyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl] prop-2-enoate
CID 58807715
[4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 118680413
[4-(4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 89212422
[4-[4-(N-(3-methylphenyl)-4-prop-2-enoyloxyanilino)phenyl]phenyl] prop-2-enoate
CID 59832794
[4-[4-[N-[3,5-bis(N-phenylanilino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
CID 58520163
[4-(4-hydroxyphenyl)phenyl] prop-2-enoate;2-methylprop-2-enoic acid
CID 161387897
[4-[4-[N-[2-chloro-4-[3-chloro-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
CID 58520199
[4-(4-phenyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl] propanoate
CID 59745963

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(4-methylcyclohexa-2,4-dien-1-yl)-(4-methylcyclohexen-1-yl)amino]phenyl]phenyl] prop-2-enoate?
The IUPAC name of [4-[4-[(4-methylcyclohexa-2,4-dien-1-yl)-(4-methylcyclohexen-1-yl)amino]phenyl]phenyl] prop-2-enoate (CID 135128646) is [4-[4-[(4-methylcyclohexa-2,4-dien-1-yl)-(4-methylcyclohexen-1-yl)amino]phenyl]phenyl] prop-2-enoate.
What is the SMILES notation for [4-[4-[(4-methylcyclohexa-2,4-dien-1-yl)-(4-methylcyclohexen-1-yl)amino]phenyl]phenyl] prop-2-enoate?
The canonical SMILES for [4-[4-[(4-methylcyclohexa-2,4-dien-1-yl)-(4-methylcyclohexen-1-yl)amino]phenyl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(-c2ccc(N(C3=CCC(C)CC3)C3C=CC(C)=CC3)cc2)cc1.
What is the InChIKey of [4-[4-[(4-methylcyclohexa-2,4-dien-1-yl)-(4-methylcyclohexen-1-yl)amino]phenyl]phenyl] prop-2-enoate?
The InChIKey is KTILPYHTSJWPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO2/c1-4-29(31)32-28-19-11-24(12-20-28)23-9-17-27(18-10-23)30(25-13-5-21(2)6-14-25)26-15-7-22(3)8-16-26/h4-6,9-13,15,17-20,22,25H,1,7-8,14,16H2,2-3H3.
What are the key properties of [4-[4-[(4-methylcyclohexa-2,4-dien-1-yl)-(4-methylcyclohexen-1-yl)amino]phenyl]phenyl] prop-2-enoate?
[4-[4-[(4-methylcyclohexa-2,4-dien-1-yl)-(4-methylcyclohexen-1-yl)amino]phenyl]phenyl] prop-2-enoate has a molecular weight of 425.57 g/mol, XLogP of 7.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(4-methylcyclohexa-2,4-dien-1-yl)-(4-methylcyclohexen-1-yl)amino]phenyl]phenyl] prop-2-enoate is sourced from PubChem (CID 135128646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).