methyl (Z)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate

C18H14ClNO3 — CID 23007391

IUPACmethyl (Z)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate
SMILESCOC(=O)/C(C#N)=C\c1ccccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C18H14ClNO3/c1-22-18(21)15(11-20)10-14-4-2-3-5-17(14)23-12-13-6-8-16(19)9-7-13/h2-10H,12H2,1H3/b15-10-
InChIKeyYCCJKRIOVABERF-GDNBJRDFSA-N
MW327.77 g/mol
LogP4.00
Rot. Bonds5

About methyl (Z)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate

methyl (Z)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate (PubChem CID 23007391) has the molecular formula C18H14ClNO3 and a molecular weight of 327.77 g/mol. Its IUPAC name is methyl (Z)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate
PubChem CID23007391
Molecular FormulaC18H14ClNO3
Molecular Weight327.77 g/mol
Exact Mass327.07
IUPAC Namemethyl (Z)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate
SMILESCOC(=O)/C(C#N)=C\c1ccccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C18H14ClNO3/c1-22-18(21)15(11-20)10-14-4-2-3-5-17(14)23-12-13-6-8-16(19)9-7-13/h2-10H,12H2,1H3/b15-10-
InChIKeyYCCJKRIOVABERF-GDNBJRDFSA-N
XLogP4.00
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

methyl 3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate
CID 4778396
(Z)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126389334
methyl 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate
CID 3484231
(E)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile
CID 126383239
2-cyano-3-[2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 4288753
2-cyano-3-[2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20991185
methyl 4-[[2-[(E)-3-(2-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 2697363
2-benzoyl-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 171156894
(Z)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652519
methyl 4-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 18230155
methyl 4-[[2-[(Z)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]phenoxy]methyl]benzoate
CID 2697381
2-(4-chlorophenyl)-3-(2-phenylmethoxyphenyl)prop-2-enenitrile
CID 2952464

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate?
The IUPAC name of methyl (Z)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate (CID 23007391) is methyl (Z)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate.
What is the SMILES notation for methyl (Z)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate?
The canonical SMILES for methyl (Z)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate is COC(=O)/C(C#N)=C\c1ccccc1OCc1ccc(Cl)cc1.
What is the InChIKey of methyl (Z)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate?
The InChIKey is YCCJKRIOVABERF-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H14ClNO3/c1-22-18(21)15(11-20)10-14-4-2-3-5-17(14)23-12-13-6-8-16(19)9-7-13/h2-10H,12H2,1H3/b15-10-.
What are the key properties of methyl (Z)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate?
methyl (Z)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate has a molecular weight of 327.77 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 23007391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).