(E)-3-[2-chloro-4-[methyl(oxolan-3-yl)carbamoyl]phenyl]prop-2-enoic acid

C15H16ClNO4 — CID 82729763

IUPAC(E)-3-[2-chloro-4-[methyl(oxolan-3-yl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCN(C(=O)c1ccc(/C=C/C(=O)O)c(Cl)c1)C1CCOC1
InChIInChI=1S/C15H16ClNO4/c1-17(12-6-7-21-9-12)15(20)11-3-2-10(13(16)8-11)4-5-14(18)19/h2-5,8,12H,6-7,9H2,1H3,(H,18,19)/b5-4+
InChIKeyXEKRCFVQWXCJEX-SNAWJCMRSA-N
MW309.75 g/mol
LogP2.30
Rot. Bonds4

About (E)-3-[2-chloro-4-[methyl(oxolan-3-yl)carbamoyl]phenyl]prop-2-enoic acid

(E)-3-[2-chloro-4-[methyl(oxolan-3-yl)carbamoyl]phenyl]prop-2-enoic acid (PubChem CID 82729763) has the molecular formula C15H16ClNO4 and a molecular weight of 309.75 g/mol. Its IUPAC name is (E)-3-[2-chloro-4-[methyl(oxolan-3-yl)carbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-chloro-4-[methyl(oxolan-3-yl)carbamoyl]phenyl]prop-2-enoic acid
PubChem CID82729763
Molecular FormulaC15H16ClNO4
Molecular Weight309.75 g/mol
Exact Mass309.08
IUPAC Name(E)-3-[2-chloro-4-[methyl(oxolan-3-yl)carbamoyl]phenyl]prop-2-enoic acid
SMILESCN(C(=O)c1ccc(/C=C/C(=O)O)c(Cl)c1)C1CCOC1
InChIInChI=1S/C15H16ClNO4/c1-17(12-6-7-21-9-12)15(20)11-3-2-10(13(16)8-11)4-5-14(18)19/h2-5,8,12H,6-7,9H2,1H3,(H,18,19)/b5-4+
InChIKeyXEKRCFVQWXCJEX-SNAWJCMRSA-N
XLogP2.30
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(oxolan-3-yl)benzamide
CID 82729494
4-bromo-3-fluoro-N-methyl-N-(oxolan-3-yl)benzamide
CID 78947766
N-methyl-N-(oxolan-3-yl)-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
CID 104615220
4-amino-3-bromo-N-methyl-N-(oxolan-3-yl)benzamide
CID 82737848
3-amino-4-chloro-N-methyl-N-(oxan-4-yl)benzamide
CID 43610598
2-[3-[methyl(oxolan-3-yl)carbamoyl]phenoxy]acetic acid
CID 120691080
3-[2-chloro-4-(dimethylamino)phenyl]prop-2-enoic acid
CID 53401618
(E)-3-[2-chloro-4-[methyl(pentyl)carbamoyl]phenyl]prop-2-enoic acid
CID 81293865
2-bromo-3-chloro-5-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride
CID 82748217
(E)-3-[2-chloro-4-[2-(dimethylamino)ethylcarbamoyl]phenyl]prop-2-enoic acid
CID 81307404
3-chloro-4-[[methyl(oxolan-3-yl)amino]methyl]benzoic acid
CID 102670020
3-(3-aminoprop-1-ynyl)-N-methyl-N-(oxolan-3-yl)benzamide
CID 82748470

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-chloro-4-[methyl(oxolan-3-yl)carbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-chloro-4-[methyl(oxolan-3-yl)carbamoyl]phenyl]prop-2-enoic acid (CID 82729763) is (E)-3-[2-chloro-4-[methyl(oxolan-3-yl)carbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-chloro-4-[methyl(oxolan-3-yl)carbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-chloro-4-[methyl(oxolan-3-yl)carbamoyl]phenyl]prop-2-enoic acid is CN(C(=O)c1ccc(/C=C/C(=O)O)c(Cl)c1)C1CCOC1.
What is the InChIKey of (E)-3-[2-chloro-4-[methyl(oxolan-3-yl)carbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is XEKRCFVQWXCJEX-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H16ClNO4/c1-17(12-6-7-21-9-12)15(20)11-3-2-10(13(16)8-11)4-5-14(18)19/h2-5,8,12H,6-7,9H2,1H3,(H,18,19)/b5-4+.
What are the key properties of (E)-3-[2-chloro-4-[methyl(oxolan-3-yl)carbamoyl]phenyl]prop-2-enoic acid?
(E)-3-[2-chloro-4-[methyl(oxolan-3-yl)carbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 309.75 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-chloro-4-[methyl(oxolan-3-yl)carbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 82729763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).