2-carbamoyl-2-[4-(4-chlorophenyl)phenyl]-3-ethylpentanoic acid

C20H22ClNO3 — CID 142651159

IUPAC2-carbamoyl-2-[4-(4-chlorophenyl)phenyl]-3-ethylpentanoic acid
SMILESCCC(CC)C(C(N)=O)(C(=O)O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H22ClNO3/c1-3-15(4-2)20(18(22)23,19(24)25)16-9-5-13(6-10-16)14-7-11-17(21)12-8-14/h5-12,15H,3-4H2,1-2H3,(H2,22,23)(H,24,25)
InChIKeyNVHJQOOKAKDWKU-UHFFFAOYSA-N
MW359.85 g/mol
LogP4.25
Rot. Bonds7

About 2-carbamoyl-2-[4-(4-chlorophenyl)phenyl]-3-ethylpentanoic acid

2-carbamoyl-2-[4-(4-chlorophenyl)phenyl]-3-ethylpentanoic acid (PubChem CID 142651159) has the molecular formula C20H22ClNO3 and a molecular weight of 359.85 g/mol. Its IUPAC name is 2-carbamoyl-2-[4-(4-chlorophenyl)phenyl]-3-ethylpentanoic acid.

Molecular Properties

Compound Name2-carbamoyl-2-[4-(4-chlorophenyl)phenyl]-3-ethylpentanoic acid
PubChem CID142651159
Molecular FormulaC20H22ClNO3
Molecular Weight359.85 g/mol
Exact Mass359.13
IUPAC Name2-carbamoyl-2-[4-(4-chlorophenyl)phenyl]-3-ethylpentanoic acid
SMILESCCC(CC)C(C(N)=O)(C(=O)O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H22ClNO3/c1-3-15(4-2)20(18(22)23,19(24)25)16-9-5-13(6-10-16)14-7-11-17(21)12-8-14/h5-12,15H,3-4H2,1-2H3,(H2,22,23)(H,24,25)
InChIKeyNVHJQOOKAKDWKU-UHFFFAOYSA-N
XLogP4.25
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.85
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-chlorophenyl)phenyl]-2-methylpropanoic acid
CID 82039106
(3S)-3-(4-chlorophenyl)-4-ethyl-3-methylhexan-2-one
CID 142471555
2-(4-chlorophenyl)-2-methylpropanamide;hydrochloride
CID 141041521
3-amino-2-(4-chlorophenyl)-2-hydroxy-3-oxopropanoic acid
CID 150243688
2-(4-chloroanilino)-2-(4-chlorophenyl)butanamide
CID 60992126
2-(4-chlorophenyl)-2-hydroxypropanoic acid
CID 10013044
(2S)-2-(4-chlorophenyl)butanamide
CID 174406593
2-amino-2-(4-chlorophenyl)-3-fluorobutanoic acid
CID 105490300
(3R)-3-(4-chlorophenyl)-3-hydroxypentanamide
CID 100919587
2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpentanoic acid
CID 103974743
1-chloro-4-phenylbenzene;ethanamine
CID 174641678
4-amino-3-(4-chlorophenyl)-3-ethylpentanoic acid
CID 66097085

Frequently Asked Questions

What is the IUPAC name of 2-carbamoyl-2-[4-(4-chlorophenyl)phenyl]-3-ethylpentanoic acid?
The IUPAC name of 2-carbamoyl-2-[4-(4-chlorophenyl)phenyl]-3-ethylpentanoic acid (CID 142651159) is 2-carbamoyl-2-[4-(4-chlorophenyl)phenyl]-3-ethylpentanoic acid.
What is the SMILES notation for 2-carbamoyl-2-[4-(4-chlorophenyl)phenyl]-3-ethylpentanoic acid?
The canonical SMILES for 2-carbamoyl-2-[4-(4-chlorophenyl)phenyl]-3-ethylpentanoic acid is CCC(CC)C(C(N)=O)(C(=O)O)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-carbamoyl-2-[4-(4-chlorophenyl)phenyl]-3-ethylpentanoic acid?
The InChIKey is NVHJQOOKAKDWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO3/c1-3-15(4-2)20(18(22)23,19(24)25)16-9-5-13(6-10-16)14-7-11-17(21)12-8-14/h5-12,15H,3-4H2,1-2H3,(H2,22,23)(H,24,25).
What are the key properties of 2-carbamoyl-2-[4-(4-chlorophenyl)phenyl]-3-ethylpentanoic acid?
2-carbamoyl-2-[4-(4-chlorophenyl)phenyl]-3-ethylpentanoic acid has a molecular weight of 359.85 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamoyl-2-[4-(4-chlorophenyl)phenyl]-3-ethylpentanoic acid is sourced from PubChem (CID 142651159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).