3-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid

C18H14ClNO4 — CID 20985423

IUPAC3-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid
SMILESCOc1cccc(C=C(C#N)C(=O)O)c1OCc1cccc(Cl)c1
InChIInChI=1S/C18H14ClNO4/c1-23-16-7-3-5-13(9-14(10-20)18(21)22)17(16)24-11-12-4-2-6-15(19)8-12/h2-9H,11H2,1H3,(H,21,22)
InChIKeyCQNVGNURQFZIQB-UHFFFAOYSA-N
MW343.77 g/mol
LogP3.92
Rot. Bonds6

About 3-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid

3-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid (PubChem CID 20985423) has the molecular formula C18H14ClNO4 and a molecular weight of 343.77 g/mol. Its IUPAC name is 3-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid
PubChem CID20985423
Molecular FormulaC18H14ClNO4
Molecular Weight343.77 g/mol
Exact Mass343.06
IUPAC Name3-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid
SMILESCOc1cccc(C=C(C#N)C(=O)O)c1OCc1cccc(Cl)c1
InChIInChI=1S/C18H14ClNO4/c1-23-16-7-3-5-13(9-14(10-20)18(21)22)17(16)24-11-12-4-2-6-15(19)8-12/h2-9H,11H2,1H3,(H,21,22)
InChIKeyCQNVGNURQFZIQB-UHFFFAOYSA-N
XLogP3.92
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 53.92
H-Bond Donors ≤ 51
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

2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 20986379
(E)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid
CID 6210255
2-(benzenesulfonyl)-3-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 4178369
2-cyano-3-[2-[2-(2-ethoxyphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 22684435
(E)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enamide
CID 50885831
3-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 3932348
4-[(3-chlorophenyl)methoxy]-3,5-dimethoxybenzoic acid
CID 59303396
2-[(E)-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]guanidine
CID 110340285
methyl (E)-2-cyano-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 6138999
(E)-3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 124646631
(Z)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoic acid
CID 27422712
(Z)-3-[2-[(3-chlorophenyl)methoxy]phenyl]-2-(4-methoxyphenyl)prop-2-enoic acid
CID 20990227

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid?
The IUPAC name of 3-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid (CID 20985423) is 3-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for 3-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for 3-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid is COc1cccc(C=C(C#N)C(=O)O)c1OCc1cccc(Cl)c1.
What is the InChIKey of 3-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid?
The InChIKey is CQNVGNURQFZIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO4/c1-23-16-7-3-5-13(9-14(10-20)18(21)22)17(16)24-11-12-4-2-6-15(19)8-12/h2-9H,11H2,1H3,(H,21,22).
What are the key properties of 3-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid?
3-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid has a molecular weight of 343.77 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 20985423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).