(E)-3-[4-(cyanomethyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enoic acid

C19H17NO4 — CID 19861775

IUPAC(E)-3-[4-(cyanomethyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(/C(=C/C(=O)O)c2ccc(CC#N)cc2)cc1OC
InChIInChI=1S/C19H17NO4/c1-23-17-8-7-15(11-18(17)24-2)16(12-19(21)22)14-5-3-13(4-6-14)9-10-20/h3-8,11-12H,9H2,1-2H3,(H,21,22)/b16-12+
InChIKeyKYWCWCYLASAHIQ-FOWTUZBSSA-N
MW323.35 g/mol
LogP3.29
Rot. Bonds6

About (E)-3-[4-(cyanomethyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enoic acid

(E)-3-[4-(cyanomethyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enoic acid (PubChem CID 19861775) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is (E)-3-[4-(cyanomethyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(cyanomethyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
PubChem CID19861775
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name(E)-3-[4-(cyanomethyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(/C(=C/C(=O)O)c2ccc(CC#N)cc2)cc1OC
InChIInChI=1S/C19H17NO4/c1-23-17-8-7-15(11-18(17)24-2)16(12-19(21)22)14-5-3-13(4-6-14)9-10-20/h3-8,11-12H,9H2,1-2H3,(H,21,22)/b16-12+
InChIKeyKYWCWCYLASAHIQ-FOWTUZBSSA-N
XLogP3.29
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enoic acid
CID 19421512
(E)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enoic acid
CID 67731475
(Z)-3-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)prop-2-enoic acid
CID 19421560
(Z)-3-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 19421636
4,4-bis(3,4-dimethoxyphenyl)but-3-en-2-one
CID 10154443
3-amino-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 70025208
4-(cyanomethyl)-N-(2-methoxy-5-methylphenyl)benzamide
CID 82179481
[5-(cyanomethyl)-2-methoxyphenyl] acetate
CID 11052761
4-(3,4-dimethoxyphenyl)-4-(3,5-dimethoxyphenyl)but-3-en-2-one
CID 69203662
methyl (E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 51050269
4-[(4-chlorophenyl)methoxy]-N-[4-(cyanomethyl)phenyl]-3-methoxybenzamide
CID 60599216
N,N-bis(cyanomethyl)-3,4-dimethoxybenzamide
CID 669334

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(cyanomethyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(cyanomethyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enoic acid (CID 19861775) is (E)-3-[4-(cyanomethyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(cyanomethyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(cyanomethyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enoic acid is COc1ccc(/C(=C/C(=O)O)c2ccc(CC#N)cc2)cc1OC.
What is the InChIKey of (E)-3-[4-(cyanomethyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enoic acid?
The InChIKey is KYWCWCYLASAHIQ-FOWTUZBSSA-N. The full InChI is InChI=1S/C19H17NO4/c1-23-17-8-7-15(11-18(17)24-2)16(12-19(21)22)14-5-3-13(4-6-14)9-10-20/h3-8,11-12H,9H2,1-2H3,(H,21,22)/b16-12+.
What are the key properties of (E)-3-[4-(cyanomethyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enoic acid?
(E)-3-[4-(cyanomethyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enoic acid has a molecular weight of 323.35 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(cyanomethyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 19861775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).