(3-carbamoylphenyl) 3-phenylbutanoate

C17H17NO3 — CID 87014037

IUPAC(3-carbamoylphenyl) 3-phenylbutanoate
SMILESCC(CC(=O)Oc1cccc(C(N)=O)c1)c1ccccc1
InChIInChI=1S/C17H17NO3/c1-12(13-6-3-2-4-7-13)10-16(19)21-15-9-5-8-14(11-15)17(18)20/h2-9,11-12H,10H2,1H3,(H2,18,20)
InChIKeyWOLZMQKVEDAHSZ-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.88
Rot. Bonds5

About (3-carbamoylphenyl) 3-phenylbutanoate

(3-carbamoylphenyl) 3-phenylbutanoate (PubChem CID 87014037) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is (3-carbamoylphenyl) 3-phenylbutanoate.

Molecular Properties

Compound Name(3-carbamoylphenyl) 3-phenylbutanoate
PubChem CID87014037
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name(3-carbamoylphenyl) 3-phenylbutanoate
SMILESCC(CC(=O)Oc1cccc(C(N)=O)c1)c1ccccc1
InChIInChI=1S/C17H17NO3/c1-12(13-6-3-2-4-7-13)10-16(19)21-15-9-5-8-14(11-15)17(18)20/h2-9,11-12H,10H2,1H3,(H2,18,20)
InChIKeyWOLZMQKVEDAHSZ-UHFFFAOYSA-N
XLogP2.88
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-carbamoylphenyl)methyl 3-(4-fluorophenyl)butanoate
CID 60541514
(2-oxochromen-7-yl) (3R)-3-phenylbutanoate
CID 7920875
[2-(3-methoxyanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227947
1,4-diphenylpentane-1,2-dione
CID 141286751
[4-(1,3-dithiolan-2-yl)phenyl] 3-phenylbutanoate
CID 55380553
diphenyl 2-methylbutanedioate
CID 19419895
3-(4-phenoxyphenyl)butanethioamide
CID 83938971
phenyl 3-hydroxybutanoate
CID 15128113
(4-benzamidophenyl) 3-(4-fluorophenyl)butanoate
CID 55923570
ethyl 2-(3-carbamoylphenoxy)butanoate
CID 64662255
(2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-phenylbutanoate
CID 102115782
(3-carbamoylphenyl) (2R)-2-(cyclopropylmethoxy)propanoate
CID 94201532

Frequently Asked Questions

What is the IUPAC name of (3-carbamoylphenyl) 3-phenylbutanoate?
The IUPAC name of (3-carbamoylphenyl) 3-phenylbutanoate (CID 87014037) is (3-carbamoylphenyl) 3-phenylbutanoate.
What is the SMILES notation for (3-carbamoylphenyl) 3-phenylbutanoate?
The canonical SMILES for (3-carbamoylphenyl) 3-phenylbutanoate is CC(CC(=O)Oc1cccc(C(N)=O)c1)c1ccccc1.
What is the InChIKey of (3-carbamoylphenyl) 3-phenylbutanoate?
The InChIKey is WOLZMQKVEDAHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-12(13-6-3-2-4-7-13)10-16(19)21-15-9-5-8-14(11-15)17(18)20/h2-9,11-12H,10H2,1H3,(H2,18,20).
What are the key properties of (3-carbamoylphenyl) 3-phenylbutanoate?
(3-carbamoylphenyl) 3-phenylbutanoate has a molecular weight of 283.33 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoylphenyl) 3-phenylbutanoate is sourced from PubChem (CID 87014037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).