2-cyano-3-[4-(dibenzylamino)-2-methoxyphenyl]prop-2-enoic acid

C25H22N2O3 — CID 78145440

IUPAC2-cyano-3-[4-(dibenzylamino)-2-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(N(Cc2ccccc2)Cc2ccccc2)ccc1C=C(C#N)C(=O)O
InChIInChI=1S/C25H22N2O3/c1-30-24-15-23(13-12-21(24)14-22(16-26)25(28)29)27(17-19-8-4-2-5-9-19)18-20-10-6-3-7-11-20/h2-15H,17-18H2,1H3,(H,28,29)
InChIKeyVOPFDHPGYLVCCO-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.89
Rot. Bonds8

About 2-cyano-3-[4-(dibenzylamino)-2-methoxyphenyl]prop-2-enoic acid

2-cyano-3-[4-(dibenzylamino)-2-methoxyphenyl]prop-2-enoic acid (PubChem CID 78145440) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-cyano-3-[4-(dibenzylamino)-2-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-[4-(dibenzylamino)-2-methoxyphenyl]prop-2-enoic acid
PubChem CID78145440
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name2-cyano-3-[4-(dibenzylamino)-2-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(N(Cc2ccccc2)Cc2ccccc2)ccc1C=C(C#N)C(=O)O
InChIInChI=1S/C25H22N2O3/c1-30-24-15-23(13-12-21(24)14-22(16-26)25(28)29)27(17-19-8-4-2-5-9-19)18-20-10-6-3-7-11-20/h2-15H,17-18H2,1H3,(H,28,29)
InChIKeyVOPFDHPGYLVCCO-UHFFFAOYSA-N
XLogP4.89
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[bis(2-methylpropyl)amino]-2-methoxyphenyl]-2-cyanoprop-2-enoic acid
CID 78145439
2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]-N-phenylprop-2-enamide
CID 2874764
(E)-N-benzyl-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 35635544
2-[[4-(dibenzylamino)-2-[5-(dibenzylamino)-2-(2,2-dicyanoethenyl)benzoyl]phenyl]methylidene]propanedinitrile
CID 163854682
(E)-2-cyano-3-[2-methoxy-4-(prop-2-ynylamino)phenyl]prop-2-enoic acid
CID 126604142
(E)-2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 1494496
(E)-3-[4-(diethylamino)-2-phenylmethoxyphenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126373293
2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 3471470
(Z)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoic acid
CID 27422712
(E)-3-[2-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]butoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 102013525
3-[2-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-2-cyanoprop-2-enoic acid
CID 22680314
(E)-2-cyano-3-(2,4-dimethoxyphenyl)-N-(2-ethylphenyl)prop-2-enamide
CID 50927872

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[4-(dibenzylamino)-2-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of 2-cyano-3-[4-(dibenzylamino)-2-methoxyphenyl]prop-2-enoic acid (CID 78145440) is 2-cyano-3-[4-(dibenzylamino)-2-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-[4-(dibenzylamino)-2-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-[4-(dibenzylamino)-2-methoxyphenyl]prop-2-enoic acid is COc1cc(N(Cc2ccccc2)Cc2ccccc2)ccc1C=C(C#N)C(=O)O.
What is the InChIKey of 2-cyano-3-[4-(dibenzylamino)-2-methoxyphenyl]prop-2-enoic acid?
The InChIKey is VOPFDHPGYLVCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-30-24-15-23(13-12-21(24)14-22(16-26)25(28)29)27(17-19-8-4-2-5-9-19)18-20-10-6-3-7-11-20/h2-15H,17-18H2,1H3,(H,28,29).
What are the key properties of 2-cyano-3-[4-(dibenzylamino)-2-methoxyphenyl]prop-2-enoic acid?
2-cyano-3-[4-(dibenzylamino)-2-methoxyphenyl]prop-2-enoic acid has a molecular weight of 398.46 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[4-(dibenzylamino)-2-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 78145440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).