(E)-2-benzoyl-3-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile

C27H18ClNO2 — CID 21381904

IUPAC(E)-2-benzoyl-3-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile
SMILESN#C/C(=C\c1c(OCc2ccc(Cl)cc2)ccc2ccccc12)C(=O)c1ccccc1
InChIInChI=1S/C27H18ClNO2/c28-23-13-10-19(11-14-23)18-31-26-15-12-20-6-4-5-9-24(20)25(26)16-22(17-29)27(30)21-7-2-1-3-8-21/h1-16H,18H2/b22-16+
InChIKeyTUUWFLHKUMAXNM-CJLVFECKSA-N
MW423.90 g/mol
LogP6.86
Rot. Bonds6

About (E)-2-benzoyl-3-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile

(E)-2-benzoyl-3-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile (PubChem CID 21381904) has the molecular formula C27H18ClNO2 and a molecular weight of 423.90 g/mol. Its IUPAC name is (E)-2-benzoyl-3-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-benzoyl-3-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile
PubChem CID21381904
Molecular FormulaC27H18ClNO2
Molecular Weight423.90 g/mol
Exact Mass423.10
IUPAC Name(E)-2-benzoyl-3-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile
SMILESN#C/C(=C\c1c(OCc2ccc(Cl)cc2)ccc2ccccc12)C(=O)c1ccccc1
InChIInChI=1S/C27H18ClNO2/c28-23-13-10-19(11-14-23)18-31-26-15-12-20-6-4-5-9-24(20)25(26)16-22(17-29)27(30)21-7-2-1-3-8-21/h1-16H,18H2/b22-16+
InChIKeyTUUWFLHKUMAXNM-CJLVFECKSA-N
XLogP6.86
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.90
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile
CID 21381865
(E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 21381862
(E)-3-[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]-2-cyanoprop-2-enamide
CID 6001143
(E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 21381973
3-[[3-[2-[(4-carboxyphenyl)methoxy]naphthalen-1-yl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 3967332
2-cyano-N-(2-fluorophenyl)-3-(2-phenylmethoxynaphthalen-1-yl)prop-2-enamide
CID 2892920
(E)-3-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381634
(E)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenylmethoxynaphthalen-1-yl)prop-2-enamide
CID 1275000
3-[2-[2-(2-chlorophenoxy)ethoxy]naphthalen-1-yl]-2-cyanoprop-2-enoic acid
CID 22687042
(Z)-2-cyano-3-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126248551
2-benzoyl-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 171156894
2-(2-chlorophenyl)-3-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile
CID 5252676

Frequently Asked Questions

What is the IUPAC name of (E)-2-benzoyl-3-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-benzoyl-3-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile (CID 21381904) is (E)-2-benzoyl-3-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-benzoyl-3-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-benzoyl-3-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile is N#C/C(=C\c1c(OCc2ccc(Cl)cc2)ccc2ccccc12)C(=O)c1ccccc1.
What is the InChIKey of (E)-2-benzoyl-3-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile?
The InChIKey is TUUWFLHKUMAXNM-CJLVFECKSA-N. The full InChI is InChI=1S/C27H18ClNO2/c28-23-13-10-19(11-14-23)18-31-26-15-12-20-6-4-5-9-24(20)25(26)16-22(17-29)27(30)21-7-2-1-3-8-21/h1-16H,18H2/b22-16+.
What are the key properties of (E)-2-benzoyl-3-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile?
(E)-2-benzoyl-3-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile has a molecular weight of 423.90 g/mol, XLogP of 6.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzoyl-3-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile is sourced from PubChem (CID 21381904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).