2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid

C18H13Cl2NO4 — CID 20986379

IUPAC2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cccc(C=C(C#N)C(=O)O)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H13Cl2NO4/c1-24-16-4-2-3-11(7-13(9-21)18(22)23)17(16)25-10-12-5-6-14(19)8-15(12)20/h2-8H,10H2,1H3,(H,22,23)
InChIKeyIXOGMGBMNAQXIM-UHFFFAOYSA-N
MW378.21 g/mol
LogP4.57
Rot. Bonds6

About 2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid

2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid (PubChem CID 20986379) has the molecular formula C18H13Cl2NO4 and a molecular weight of 378.21 g/mol. Its IUPAC name is 2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
PubChem CID20986379
Molecular FormulaC18H13Cl2NO4
Molecular Weight378.21 g/mol
Exact Mass377.02
IUPAC Name2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cccc(C=C(C#N)C(=O)O)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H13Cl2NO4/c1-24-16-4-2-3-11(7-13(9-21)18(22)23)17(16)25-10-12-5-6-14(19)8-15(12)20/h2-8H,10H2,1H3,(H,22,23)
InChIKeyIXOGMGBMNAQXIM-UHFFFAOYSA-N
XLogP4.57
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.21
LogP ≤ 54.57
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

(E)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid
CID 6210255
3-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid
CID 20985423
(E)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enamide
CID 50885831
3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 20993958
(E)-2-(1H-benzimidazol-2-yl)-3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 5289680
2-cyano-3-[2-[2-(2-ethoxyphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 22684435
2-cyano-N-[2-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]ethyl]acetamide
CID 20990085
(Z)-2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 124646676
2-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]guanidine
CID 168592321
N-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 98103649
2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(3-methoxypropyl)prop-2-enamide
CID 3838575
(E)-2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 94851322

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of 2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid (CID 20986379) is 2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid is COc1cccc(C=C(C#N)C(=O)O)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid?
The InChIKey is IXOGMGBMNAQXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2NO4/c1-24-16-4-2-3-11(7-13(9-21)18(22)23)17(16)25-10-12-5-6-14(19)8-15(12)20/h2-8H,10H2,1H3,(H,22,23).
What are the key properties of 2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid?
2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid has a molecular weight of 378.21 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 20986379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).