(E)-3-[2-chloro-4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid

C14H11ClN2O4 — CID 81294234

IUPAC(E)-3-[2-chloro-4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCc1cc(NC(=O)c2ccc(/C=C/C(=O)O)c(Cl)c2)no1
InChIInChI=1S/C14H11ClN2O4/c1-8-6-12(17-21-8)16-14(20)10-3-2-9(11(15)7-10)4-5-13(18)19/h2-7H,1H3,(H,18,19)(H,16,17,20)/b5-4+
InChIKeyLILWFZHJHGACNC-SNAWJCMRSA-N
MW306.71 g/mol
LogP2.99
Rot. Bonds4

About (E)-3-[2-chloro-4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid

(E)-3-[2-chloro-4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid (PubChem CID 81294234) has the molecular formula C14H11ClN2O4 and a molecular weight of 306.71 g/mol. Its IUPAC name is (E)-3-[2-chloro-4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-chloro-4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid
PubChem CID81294234
Molecular FormulaC14H11ClN2O4
Molecular Weight306.71 g/mol
Exact Mass306.04
IUPAC Name(E)-3-[2-chloro-4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCc1cc(NC(=O)c2ccc(/C=C/C(=O)O)c(Cl)c2)no1
InChIInChI=1S/C14H11ClN2O4/c1-8-6-12(17-21-8)16-14(20)10-3-2-9(11(15)7-10)4-5-13(18)19/h2-7H,1H3,(H,18,19)(H,16,17,20)/b5-4+
InChIKeyLILWFZHJHGACNC-SNAWJCMRSA-N
XLogP2.99
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.71
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-fluoro-4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76913960
3-chloro-4-fluoro-N-(5-methyl-1,2-oxazol-3-yl)benzamide
CID 110764772
N-(5-methyl-1,2-oxazol-3-yl)benzamide
CID 569560
3-[5-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76909035
1-N-(3,4-dichlorophenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)benzene-1,4-dicarboxamide
CID 109050241
3,4-dichloro-N-[6-[(5-methyl-1,2-oxazol-3-yl)amino]pyridazin-3-yl]benzamide
CID 113051727
(E)-3-[2-chloro-4-(3-methylbutan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 81308303
(E)-3-[2-chloro-4-[(1-methylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid
CID 81295028
1-N-(3-chloro-4-fluorophenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)benzene-1,4-dicarboxamide
CID 109050037
(E)-3-[2-chloro-4-[2-(dimethylamino)ethylcarbamoyl]phenyl]prop-2-enoic acid
CID 81307404
4-(methylamino)-N-(5-methyl-1,2-oxazol-3-yl)benzamide
CID 62165645
2-ethyl-N-(5-methyl-1,2-oxazol-3-yl)-3H-benzimidazole-5-carboxamide
CID 110765610

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-chloro-4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-chloro-4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid (CID 81294234) is (E)-3-[2-chloro-4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-chloro-4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-chloro-4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid is Cc1cc(NC(=O)c2ccc(/C=C/C(=O)O)c(Cl)c2)no1.
What is the InChIKey of (E)-3-[2-chloro-4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is LILWFZHJHGACNC-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H11ClN2O4/c1-8-6-12(17-21-8)16-14(20)10-3-2-9(11(15)7-10)4-5-13(18)19/h2-7H,1H3,(H,18,19)(H,16,17,20)/b5-4+.
What are the key properties of (E)-3-[2-chloro-4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid?
(E)-3-[2-chloro-4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 306.71 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-chloro-4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 81294234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).