[4-[(E)-2-cyano-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] naphthalene-1-carboxylate

C29H21FN2O4 — CID 2349503

IUPAC[4-[(E)-2-cyano-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] naphthalene-1-carboxylate
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2ccccc2F)ccc1OC(=O)c1cccc2ccccc12
InChIInChI=1S/C29H21FN2O4/c1-2-35-27-17-19(16-21(18-31)28(33)32-25-13-6-5-12-24(25)30)14-15-26(27)36-29(34)23-11-7-9-20-8-3-4-10-22(20)23/h3-17H,2H2,1H3,(H,32,33)/b21-16+
InChIKeyZDUYBAISHSNIQL-LTGZKZEYSA-N
MW480.50 g/mol
LogP6.14
Rot. Bonds7

About [4-[(E)-2-cyano-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] naphthalene-1-carboxylate

[4-[(E)-2-cyano-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] naphthalene-1-carboxylate (PubChem CID 2349503) has the molecular formula C29H21FN2O4 and a molecular weight of 480.50 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] naphthalene-1-carboxylate
PubChem CID2349503
Molecular FormulaC29H21FN2O4
Molecular Weight480.50 g/mol
Exact Mass480.15
IUPAC Name[4-[(E)-2-cyano-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] naphthalene-1-carboxylate
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2ccccc2F)ccc1OC(=O)c1cccc2ccccc12
InChIInChI=1S/C29H21FN2O4/c1-2-35-27-17-19(16-21(18-31)28(33)32-25-13-6-5-12-24(25)30)14-15-26(27)36-29(34)23-11-7-9-20-8-3-4-10-22(20)23/h3-17H,2H2,1H3,(H,32,33)/b21-16+
InChIKeyZDUYBAISHSNIQL-LTGZKZEYSA-N
XLogP6.14
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.50
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid
CID 3944064
(Z)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 18531068
(E)-2-cyano-3-[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 126388082
N-(3-chlorophenyl)-2-cyano-3-[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 4267221
[5-[(Z)-2-cyano-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] naphthalene-1-carboxylate
CID 2350251
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 60591969
2-[[(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzamide
CID 19172858
[4-[(E)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-chlorobenzoate
CID 17277714
2-cyano-3-(4-ethoxyphenyl)-N-naphthalen-1-ylprop-2-enamide
CID 2790612
(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-2-cyano-N-(2-fluorophenyl)prop-2-enamide
CID 1348483
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-ethoxybenzoate
CID 19176436
2-cyano-N-(2,3-dimethylphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 3807791

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] naphthalene-1-carboxylate?
The IUPAC name of [4-[(E)-2-cyano-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] naphthalene-1-carboxylate (CID 2349503) is [4-[(E)-2-cyano-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] naphthalene-1-carboxylate.
What is the SMILES notation for [4-[(E)-2-cyano-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] naphthalene-1-carboxylate?
The canonical SMILES for [4-[(E)-2-cyano-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] naphthalene-1-carboxylate is CCOc1cc(/C=C(\C#N)C(=O)Nc2ccccc2F)ccc1OC(=O)c1cccc2ccccc12.
What is the InChIKey of [4-[(E)-2-cyano-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] naphthalene-1-carboxylate?
The InChIKey is ZDUYBAISHSNIQL-LTGZKZEYSA-N. The full InChI is InChI=1S/C29H21FN2O4/c1-2-35-27-17-19(16-21(18-31)28(33)32-25-13-6-5-12-24(25)30)14-15-26(27)36-29(34)23-11-7-9-20-8-3-4-10-22(20)23/h3-17H,2H2,1H3,(H,32,33)/b21-16+.
What are the key properties of [4-[(E)-2-cyano-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] naphthalene-1-carboxylate?
[4-[(E)-2-cyano-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] naphthalene-1-carboxylate has a molecular weight of 480.50 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] naphthalene-1-carboxylate is sourced from PubChem (CID 2349503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).