2-[4-[(E)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid

C19H15ClN2O4 — CID 1274782

IUPAC2-[4-[(E)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
SMILESCc1c(Cl)cccc1NC(=O)/C(C#N)=C/c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C19H15ClN2O4/c1-12-16(20)3-2-4-17(12)22-19(25)14(10-21)9-13-5-7-15(8-6-13)26-11-18(23)24/h2-9H,11H2,1H3,(H,22,25)(H,23,24)/b14-9+
InChIKeyPAERTQBLQOCYPK-NTEUORMPSA-N
MW370.79 g/mol
LogP3.66
Rot. Bonds6

About 2-[4-[(E)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid

2-[4-[(E)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid (PubChem CID 1274782) has the molecular formula C19H15ClN2O4 and a molecular weight of 370.79 g/mol. Its IUPAC name is 2-[4-[(E)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
PubChem CID1274782
Molecular FormulaC19H15ClN2O4
Molecular Weight370.79 g/mol
Exact Mass370.07
IUPAC Name2-[4-[(E)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
SMILESCc1c(Cl)cccc1NC(=O)/C(C#N)=C/c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C19H15ClN2O4/c1-12-16(20)3-2-4-17(12)22-19(25)14(10-21)9-13-5-7-15(8-6-13)26-11-18(23)24/h2-9H,11H2,1H3,(H,22,25)(H,23,24)/b14-9+
InChIKeyPAERTQBLQOCYPK-NTEUORMPSA-N
XLogP3.66
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.79
LogP ≤ 53.66
H-Bond Donors ≤ 52
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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Launch Full Analysis

Related Compounds

(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(4-hydroxyphenyl)prop-2-enamide
CID 7515839
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[4-[(2,4-dibromophenyl)methoxy]phenyl]prop-2-enamide
CID 126193334
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 26476001
(E)-N-(2-chlorophenyl)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126232336
2-[4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 2875550
2-[4-[(E)-2-cyano-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-enyl]phenoxy]acetic acid
CID 6307896
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 60591969
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 124646626
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-methoxyphenyl)prop-2-enamide
CID 7801439
(E)-N-(2-chlorophenyl)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enamide
CID 99905060
(E)-2-cyano-N-(2,6-dichlorophenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 7481190
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 7768843

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid (CID 1274782) is 2-[4-[(E)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid is Cc1c(Cl)cccc1NC(=O)/C(C#N)=C/c1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[(E)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid?
The InChIKey is PAERTQBLQOCYPK-NTEUORMPSA-N. The full InChI is InChI=1S/C19H15ClN2O4/c1-12-16(20)3-2-4-17(12)22-19(25)14(10-21)9-13-5-7-15(8-6-13)26-11-18(23)24/h2-9H,11H2,1H3,(H,22,25)(H,23,24)/b14-9+.
What are the key properties of 2-[4-[(E)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid?
2-[4-[(E)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid has a molecular weight of 370.79 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid is sourced from PubChem (CID 1274782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).