(E)-3-[2-chloro-4-(3-methylbutan-2-ylcarbamoyl)phenyl]prop-2-enoic acid

C15H18ClNO3 — CID 81308303

IUPAC(E)-3-[2-chloro-4-(3-methylbutan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
SMILESCC(C)C(C)NC(=O)c1ccc(/C=C/C(=O)O)c(Cl)c1
InChIInChI=1S/C15H18ClNO3/c1-9(2)10(3)17-15(20)12-5-4-11(13(16)8-12)6-7-14(18)19/h4-10H,1-3H3,(H,17,20)(H,18,19)/b7-6+
InChIKeyRQBGKPFILJBWFY-VOTSOKGWSA-N
MW295.77 g/mol
LogP3.21
Rot. Bonds5

About (E)-3-[2-chloro-4-(3-methylbutan-2-ylcarbamoyl)phenyl]prop-2-enoic acid

(E)-3-[2-chloro-4-(3-methylbutan-2-ylcarbamoyl)phenyl]prop-2-enoic acid (PubChem CID 81308303) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is (E)-3-[2-chloro-4-(3-methylbutan-2-ylcarbamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-chloro-4-(3-methylbutan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
PubChem CID81308303
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Name(E)-3-[2-chloro-4-(3-methylbutan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
SMILESCC(C)C(C)NC(=O)c1ccc(/C=C/C(=O)O)c(Cl)c1
InChIInChI=1S/C15H18ClNO3/c1-9(2)10(3)17-15(20)12-5-4-11(13(16)8-12)6-7-14(18)19/h4-10H,1-3H3,(H,17,20)(H,18,19)/b7-6+
InChIKeyRQBGKPFILJBWFY-VOTSOKGWSA-N
XLogP3.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-chloro-4-(1-methoxypropan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 81308004
(E)-3-[2-chloro-4-[(1-methylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid
CID 81295028
(E)-3-[2-chloro-4-(2-methoxypropylcarbamoyl)phenyl]prop-2-enoic acid
CID 102700386
(E)-3-[2-chloro-4-[2-(dimethylamino)ethylcarbamoyl]phenyl]prop-2-enoic acid
CID 81307404
(E)-3-[2-chloro-4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 81294234
3-methyl-N-(3-methylbutan-2-yl)benzamide
CID 18712138
3-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 94665537
4-chloro-N-(3-methylbutan-2-yl)benzamide
CID 4263927
(E)-3-[2-chloro-4-[methyl(pentyl)carbamoyl]phenyl]prop-2-enoic acid
CID 81293865
(E)-3-(4-bromo-2-chlorophenyl)prop-2-enoic acid
CID 52982958
(E)-3-[2-chloro-4-(1H-pyrazol-4-ylmethylcarbamoyl)phenyl]prop-2-enoic acid
CID 81293765
(E)-3-[2-chloro-4-(thiolan-3-ylmethylcarbamoyl)phenyl]prop-2-enoic acid
CID 107298029

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-chloro-4-(3-methylbutan-2-ylcarbamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-chloro-4-(3-methylbutan-2-ylcarbamoyl)phenyl]prop-2-enoic acid (CID 81308303) is (E)-3-[2-chloro-4-(3-methylbutan-2-ylcarbamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-chloro-4-(3-methylbutan-2-ylcarbamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-chloro-4-(3-methylbutan-2-ylcarbamoyl)phenyl]prop-2-enoic acid is CC(C)C(C)NC(=O)c1ccc(/C=C/C(=O)O)c(Cl)c1.
What is the InChIKey of (E)-3-[2-chloro-4-(3-methylbutan-2-ylcarbamoyl)phenyl]prop-2-enoic acid?
The InChIKey is RQBGKPFILJBWFY-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H18ClNO3/c1-9(2)10(3)17-15(20)12-5-4-11(13(16)8-12)6-7-14(18)19/h4-10H,1-3H3,(H,17,20)(H,18,19)/b7-6+.
What are the key properties of (E)-3-[2-chloro-4-(3-methylbutan-2-ylcarbamoyl)phenyl]prop-2-enoic acid?
(E)-3-[2-chloro-4-(3-methylbutan-2-ylcarbamoyl)phenyl]prop-2-enoic acid has a molecular weight of 295.77 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-chloro-4-(3-methylbutan-2-ylcarbamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 81308303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).