(E)-3-[4-chloro-2-(N,2-dimethylanilino)phenyl]prop-2-enoic acid

C17H16ClNO2 — CID 114858425

IUPAC(E)-3-[4-chloro-2-(N,2-dimethylanilino)phenyl]prop-2-enoic acid
SMILESCc1ccccc1N(C)c1cc(Cl)ccc1/C=C/C(=O)O
InChIInChI=1S/C17H16ClNO2/c1-12-5-3-4-6-15(12)19(2)16-11-14(18)9-7-13(16)8-10-17(20)21/h3-11H,1-2H3,(H,20,21)/b10-8+
InChIKeyRIEPEAJJCUATSQ-CSKARUKUSA-N
MW301.77 g/mol
LogP4.51
Rot. Bonds4

About (E)-3-[4-chloro-2-(N,2-dimethylanilino)phenyl]prop-2-enoic acid

(E)-3-[4-chloro-2-(N,2-dimethylanilino)phenyl]prop-2-enoic acid (PubChem CID 114858425) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is (E)-3-[4-chloro-2-(N,2-dimethylanilino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-chloro-2-(N,2-dimethylanilino)phenyl]prop-2-enoic acid
PubChem CID114858425
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Name(E)-3-[4-chloro-2-(N,2-dimethylanilino)phenyl]prop-2-enoic acid
SMILESCc1ccccc1N(C)c1cc(Cl)ccc1/C=C/C(=O)O
InChIInChI=1S/C17H16ClNO2/c1-12-5-3-4-6-15(12)19(2)16-11-14(18)9-7-13(16)8-10-17(20)21/h3-11H,1-2H3,(H,20,21)/b10-8+
InChIKeyRIEPEAJJCUATSQ-CSKARUKUSA-N
XLogP4.51
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(5-chloro-2-methylphenyl)prop-2-enoic acid
CID 54186583
(E)-3-[2-[bis(2-methylpropyl)amino]-4-chlorophenyl]prop-2-enoic acid
CID 114858224
(E)-3-[4-chloro-2-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]prop-2-enoic acid
CID 114858686
(E)-3-[4-chloro-2-[2-cyanoethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 114858060
(E)-3-[4-chloro-2-[methyl(thiophen-3-ylmethyl)amino]phenyl]prop-2-enoic acid
CID 114858148
(E)-3-[4-chloro-2-[ethyl(2-methoxyethyl)amino]phenyl]prop-2-enoic acid
CID 114858292
(E)-3-[5-chloro-2-[ethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 114858104
(E)-3-[4-chloro-2-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]phenyl]prop-2-enoic acid
CID 106916919
(E)-3-[4-chloro-2-[ethyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid
CID 114858392
(E)-3-[2-[(3-chlorophenyl)methoxy]-3-methylphenyl]prop-2-enoic acid
CID 115957240
3-[2-[methyl-(2-methylphenyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77018449
(E)-3-[4-(dimethylamino)naphthalen-1-yl]prop-2-enoic acid
CID 91757089

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-chloro-2-(N,2-dimethylanilino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-chloro-2-(N,2-dimethylanilino)phenyl]prop-2-enoic acid (CID 114858425) is (E)-3-[4-chloro-2-(N,2-dimethylanilino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-chloro-2-(N,2-dimethylanilino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-chloro-2-(N,2-dimethylanilino)phenyl]prop-2-enoic acid is Cc1ccccc1N(C)c1cc(Cl)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[4-chloro-2-(N,2-dimethylanilino)phenyl]prop-2-enoic acid?
The InChIKey is RIEPEAJJCUATSQ-CSKARUKUSA-N. The full InChI is InChI=1S/C17H16ClNO2/c1-12-5-3-4-6-15(12)19(2)16-11-14(18)9-7-13(16)8-10-17(20)21/h3-11H,1-2H3,(H,20,21)/b10-8+.
What are the key properties of (E)-3-[4-chloro-2-(N,2-dimethylanilino)phenyl]prop-2-enoic acid?
(E)-3-[4-chloro-2-(N,2-dimethylanilino)phenyl]prop-2-enoic acid has a molecular weight of 301.77 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-chloro-2-(N,2-dimethylanilino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 114858425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).