(E)-3-[4-[(3-cyanophenyl)carbamoyl]-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid

C29H22N2O4 — CID 11855838

IUPAC(E)-3-[4-[(3-cyanophenyl)carbamoyl]-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid
SMILESN#Cc1cccc(NC(=O)c2ccc(/C=C/C(=O)O)c(OCCc3ccc4ccccc4c3)c2)c1
InChIInChI=1S/C29H22N2O4/c30-19-21-4-3-7-26(17-21)31-29(34)25-11-10-23(12-13-28(32)33)27(18-25)35-15-14-20-8-9-22-5-1-2-6-24(22)16-20/h1-13,16-18H,14-15H2,(H,31,34)(H,32,33)/b13-12+
InChIKeyWBGZUXUXLFLLRI-OUKQBFOZSA-N
MW462.51 g/mol
LogP5.68
Rot. Bonds8

About (E)-3-[4-[(3-cyanophenyl)carbamoyl]-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid

(E)-3-[4-[(3-cyanophenyl)carbamoyl]-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid (PubChem CID 11855838) has the molecular formula C29H22N2O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is (E)-3-[4-[(3-cyanophenyl)carbamoyl]-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(3-cyanophenyl)carbamoyl]-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid
PubChem CID11855838
Molecular FormulaC29H22N2O4
Molecular Weight462.51 g/mol
Exact Mass462.16
IUPAC Name(E)-3-[4-[(3-cyanophenyl)carbamoyl]-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid
SMILESN#Cc1cccc(NC(=O)c2ccc(/C=C/C(=O)O)c(OCCc3ccc4ccccc4c3)c2)c1
InChIInChI=1S/C29H22N2O4/c30-19-21-4-3-7-26(17-21)31-29(34)25-11-10-23(12-13-28(32)33)27(18-25)35-15-14-20-8-9-22-5-1-2-6-24(22)16-20/h1-13,16-18H,14-15H2,(H,31,34)(H,32,33)/b13-12+
InChIKeyWBGZUXUXLFLLRI-OUKQBFOZSA-N
XLogP5.68
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.51
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(phenylcarbamoyl)phenyl]prop-2-enoic acid
CID 23016735
(E)-3-[4-[(4-methylphenyl)carbamoyl]-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid
CID 11855564
N-naphthalen-2-yl-3-(2-phenylethoxy)benzamide
CID 17232036
3-cyano-N-[3-[(4-fluorophenyl)methoxy]phenyl]benzamide
CID 46594970
N-(3-cyanophenyl)-4-ethoxybenzamide
CID 2707612
N-(3-cyanophenyl)-3-methoxybenzamide
CID 2707607
N-(3-cyanophenyl)-4-ethylbenzamide
CID 2552285
N-(3-cyanophenyl)-4-(iodomethyl)benzamide
CID 91264729
N-(3-cyanophenyl)-4-pentoxybenzamide
CID 4935007
3-cyano-N-(3-methoxyphenyl)benzamide
CID 2709744
N-[(3-cyanophenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955211
3-(2-naphthalen-2-ylethoxy)benzoic acid
CID 139922082

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(3-cyanophenyl)carbamoyl]-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(3-cyanophenyl)carbamoyl]-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid (CID 11855838) is (E)-3-[4-[(3-cyanophenyl)carbamoyl]-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(3-cyanophenyl)carbamoyl]-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(3-cyanophenyl)carbamoyl]-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid is N#Cc1cccc(NC(=O)c2ccc(/C=C/C(=O)O)c(OCCc3ccc4ccccc4c3)c2)c1.
What is the InChIKey of (E)-3-[4-[(3-cyanophenyl)carbamoyl]-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid?
The InChIKey is WBGZUXUXLFLLRI-OUKQBFOZSA-N. The full InChI is InChI=1S/C29H22N2O4/c30-19-21-4-3-7-26(17-21)31-29(34)25-11-10-23(12-13-28(32)33)27(18-25)35-15-14-20-8-9-22-5-1-2-6-24(22)16-20/h1-13,16-18H,14-15H2,(H,31,34)(H,32,33)/b13-12+.
What are the key properties of (E)-3-[4-[(3-cyanophenyl)carbamoyl]-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid?
(E)-3-[4-[(3-cyanophenyl)carbamoyl]-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid has a molecular weight of 462.51 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(3-cyanophenyl)carbamoyl]-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 11855838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).