[5-[(Z)-2-cyano-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] naphthalene-1-carboxylate

C28H18Cl2N2O4 — CID 2350251

IUPAC[5-[(Z)-2-cyano-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] naphthalene-1-carboxylate
SMILESCOc1ccc(/C=C(/C#N)C(=O)Nc2cc(Cl)cc(Cl)c2)cc1OC(=O)c1cccc2ccccc12
InChIInChI=1S/C28H18Cl2N2O4/c1-35-25-10-9-17(11-19(16-31)27(33)32-22-14-20(29)13-21(30)15-22)12-26(25)36-28(34)24-8-4-6-18-5-2-3-7-23(18)24/h2-15H,1H3,(H,32,33)/b19-11-
InChIKeySDNUFXLYYIXPTD-ODLFYWEKSA-N
MW517.37 g/mol
LogP6.92
Rot. Bonds6

About [5-[(Z)-2-cyano-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] naphthalene-1-carboxylate

[5-[(Z)-2-cyano-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] naphthalene-1-carboxylate (PubChem CID 2350251) has the molecular formula C28H18Cl2N2O4 and a molecular weight of 517.37 g/mol. Its IUPAC name is [5-[(Z)-2-cyano-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[5-[(Z)-2-cyano-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] naphthalene-1-carboxylate
PubChem CID2350251
Molecular FormulaC28H18Cl2N2O4
Molecular Weight517.37 g/mol
Exact Mass516.06
IUPAC Name[5-[(Z)-2-cyano-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] naphthalene-1-carboxylate
SMILESCOc1ccc(/C=C(/C#N)C(=O)Nc2cc(Cl)cc(Cl)c2)cc1OC(=O)c1cccc2ccccc12
InChIInChI=1S/C28H18Cl2N2O4/c1-35-25-10-9-17(11-19(16-31)27(33)32-22-14-20(29)13-21(30)15-22)12-26(25)36-28(34)24-8-4-6-18-5-2-3-7-23(18)24/h2-15H,1H3,(H,32,33)/b19-11-
InChIKeySDNUFXLYYIXPTD-ODLFYWEKSA-N
XLogP6.92
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.37
LogP ≤ 56.92
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

3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide
CID 5057045
(Z)-3-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide
CID 2350381
2-[[3-[3-(2-chlorobenzoyl)oxy-4-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 5004087
(E)-N-(4-chlorophenyl)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1271535
[4-[(E)-2-cyano-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] naphthalene-1-carboxylate
CID 2349503
[2-bromo-4-[(E)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate
CID 5293264
(E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)-N-naphthalen-1-ylprop-2-enamide
CID 875169
[2-bromo-4-[3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate
CID 3909741
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] naphthalene-1-carboxylate
CID 19229009
(Z)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)-N-phenylprop-2-enamide
CID 99915300
3-[[(E)-2-cyano-3-[2-(naphthalene-1-carbonyloxy)phenyl]prop-2-enoyl]amino]benzoate
CID 2467230
(E)-3-(4-butoxy-3-methoxyphenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 2130604

Frequently Asked Questions

What is the IUPAC name of [5-[(Z)-2-cyano-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] naphthalene-1-carboxylate?
The IUPAC name of [5-[(Z)-2-cyano-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] naphthalene-1-carboxylate (CID 2350251) is [5-[(Z)-2-cyano-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] naphthalene-1-carboxylate.
What is the SMILES notation for [5-[(Z)-2-cyano-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] naphthalene-1-carboxylate?
The canonical SMILES for [5-[(Z)-2-cyano-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] naphthalene-1-carboxylate is COc1ccc(/C=C(/C#N)C(=O)Nc2cc(Cl)cc(Cl)c2)cc1OC(=O)c1cccc2ccccc12.
What is the InChIKey of [5-[(Z)-2-cyano-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] naphthalene-1-carboxylate?
The InChIKey is SDNUFXLYYIXPTD-ODLFYWEKSA-N. The full InChI is InChI=1S/C28H18Cl2N2O4/c1-35-25-10-9-17(11-19(16-31)27(33)32-22-14-20(29)13-21(30)15-22)12-26(25)36-28(34)24-8-4-6-18-5-2-3-7-23(18)24/h2-15H,1H3,(H,32,33)/b19-11-.
What are the key properties of [5-[(Z)-2-cyano-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] naphthalene-1-carboxylate?
[5-[(Z)-2-cyano-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] naphthalene-1-carboxylate has a molecular weight of 517.37 g/mol, XLogP of 6.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(Z)-2-cyano-3-(3,5-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] naphthalene-1-carboxylate is sourced from PubChem (CID 2350251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).