(Z)-2-(3-chloro-4-methylphenyl)-3-[4-(diethylamino)phenyl]prop-2-enoic acid

C20H22ClNO2 — CID 83951117

IUPAC(Z)-2-(3-chloro-4-methylphenyl)-3-[4-(diethylamino)phenyl]prop-2-enoic acid
SMILESCCN(CC)c1ccc(/C=C(\C(=O)O)c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C20H22ClNO2/c1-4-22(5-2)17-10-7-15(8-11-17)12-18(20(23)24)16-9-6-14(3)19(21)13-16/h6-13H,4-5H2,1-3H3,(H,23,24)/b18-12-
InChIKeyNJMLSYCBSFXBQI-PDGQHHTCSA-N
MW343.85 g/mol
LogP5.12
Rot. Bonds6

About (Z)-2-(3-chloro-4-methylphenyl)-3-[4-(diethylamino)phenyl]prop-2-enoic acid

(Z)-2-(3-chloro-4-methylphenyl)-3-[4-(diethylamino)phenyl]prop-2-enoic acid (PubChem CID 83951117) has the molecular formula C20H22ClNO2 and a molecular weight of 343.85 g/mol. Its IUPAC name is (Z)-2-(3-chloro-4-methylphenyl)-3-[4-(diethylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(3-chloro-4-methylphenyl)-3-[4-(diethylamino)phenyl]prop-2-enoic acid
PubChem CID83951117
Molecular FormulaC20H22ClNO2
Molecular Weight343.85 g/mol
Exact Mass343.13
IUPAC Name(Z)-2-(3-chloro-4-methylphenyl)-3-[4-(diethylamino)phenyl]prop-2-enoic acid
SMILESCCN(CC)c1ccc(/C=C(\C(=O)O)c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C20H22ClNO2/c1-4-22(5-2)17-10-7-15(8-11-17)12-18(20(23)24)16-9-6-14(3)19(21)13-16/h6-13H,4-5H2,1-3H3,(H,23,24)/b18-12-
InChIKeyNJMLSYCBSFXBQI-PDGQHHTCSA-N
XLogP5.12
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.85
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(4-tert-butylphenyl)-2-(3-chloro-4-methylphenyl)prop-2-enoic acid
CID 83954326
(Z)-2-(3-chloro-4-methylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enoic acid
CID 83954935
(E)-2-(5-chlorothiophen-2-yl)-3-[4-(diethylamino)phenyl]prop-2-enoic acid
CID 83951124
(Z)-3-(3-chloro-4-ethoxyphenyl)-2-(3,4-dimethylphenyl)prop-2-enoic acid
CID 83953009
(E)-3-[4-(diethylamino)phenyl]-2-sulfanylprop-2-enoic acid
CID 5381011
(Z)-2-(3-chloro-4-methoxyphenyl)-3-(4-ethylphenyl)prop-2-enoic acid
CID 83953226
(Z)-3-(2-chloro-6-fluorophenyl)-2-(3-chloro-4-methylphenyl)prop-2-enoic acid
CID 83952947
N-(3-chloro-4-methylphenyl)-N'-[[4-(diethylamino)phenyl]methylideneamino]oxamide
CID 3477063
4-[1-cyano-2-[4-(diethylamino)phenyl]ethenyl]benzoic acid
CID 3535833
3-(4-chlorophenyl)-2-(3,4-diethoxyphenyl)prop-2-enoic acid
CID 1421836
(Z)-2-(3-chloro-4-methylphenyl)-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 83950650
(Z)-2,3-bis(4-chlorophenyl)prop-2-enoic acid
CID 6276844

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(3-chloro-4-methylphenyl)-3-[4-(diethylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (Z)-2-(3-chloro-4-methylphenyl)-3-[4-(diethylamino)phenyl]prop-2-enoic acid (CID 83951117) is (Z)-2-(3-chloro-4-methylphenyl)-3-[4-(diethylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-(3-chloro-4-methylphenyl)-3-[4-(diethylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-(3-chloro-4-methylphenyl)-3-[4-(diethylamino)phenyl]prop-2-enoic acid is CCN(CC)c1ccc(/C=C(\C(=O)O)c2ccc(C)c(Cl)c2)cc1.
What is the InChIKey of (Z)-2-(3-chloro-4-methylphenyl)-3-[4-(diethylamino)phenyl]prop-2-enoic acid?
The InChIKey is NJMLSYCBSFXBQI-PDGQHHTCSA-N. The full InChI is InChI=1S/C20H22ClNO2/c1-4-22(5-2)17-10-7-15(8-11-17)12-18(20(23)24)16-9-6-14(3)19(21)13-16/h6-13H,4-5H2,1-3H3,(H,23,24)/b18-12-.
What are the key properties of (Z)-2-(3-chloro-4-methylphenyl)-3-[4-(diethylamino)phenyl]prop-2-enoic acid?
(Z)-2-(3-chloro-4-methylphenyl)-3-[4-(diethylamino)phenyl]prop-2-enoic acid has a molecular weight of 343.85 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(3-chloro-4-methylphenyl)-3-[4-(diethylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 83951117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).