(2-chlorophenyl)methyl 3-[(4-bromobenzoyl)amino]propanoate

C17H15BrClNO3 — CID 8574636

IUPAC(2-chlorophenyl)methyl 3-[(4-bromobenzoyl)amino]propanoate
SMILESO=C(CCNC(=O)c1ccc(Br)cc1)OCc1ccccc1Cl
InChIInChI=1S/C17H15BrClNO3/c18-14-7-5-12(6-8-14)17(22)20-10-9-16(21)23-11-13-3-1-2-4-15(13)19/h1-8H,9-11H2,(H,20,22)
InChIKeyTVTQCKJWWQTPKY-UHFFFAOYSA-N
MW396.67 g/mol
LogP3.97
Rot. Bonds6

About (2-chlorophenyl)methyl 3-[(4-bromobenzoyl)amino]propanoate

(2-chlorophenyl)methyl 3-[(4-bromobenzoyl)amino]propanoate (PubChem CID 8574636) has the molecular formula C17H15BrClNO3 and a molecular weight of 396.67 g/mol. Its IUPAC name is (2-chlorophenyl)methyl 3-[(4-bromobenzoyl)amino]propanoate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl 3-[(4-bromobenzoyl)amino]propanoate
PubChem CID8574636
Molecular FormulaC17H15BrClNO3
Molecular Weight396.67 g/mol
Exact Mass394.99
IUPAC Name(2-chlorophenyl)methyl 3-[(4-bromobenzoyl)amino]propanoate
SMILESO=C(CCNC(=O)c1ccc(Br)cc1)OCc1ccccc1Cl
InChIInChI=1S/C17H15BrClNO3/c18-14-7-5-12(6-8-14)17(22)20-10-9-16(21)23-11-13-3-1-2-4-15(13)19/h1-8H,9-11H2,(H,20,22)
InChIKeyTVTQCKJWWQTPKY-UHFFFAOYSA-N
XLogP3.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.67
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl 3-[(4-bromobenzoyl)amino]propanoate?
The IUPAC name of (2-chlorophenyl)methyl 3-[(4-bromobenzoyl)amino]propanoate (CID 8574636) is (2-chlorophenyl)methyl 3-[(4-bromobenzoyl)amino]propanoate.
What is the SMILES notation for (2-chlorophenyl)methyl 3-[(4-bromobenzoyl)amino]propanoate?
The canonical SMILES for (2-chlorophenyl)methyl 3-[(4-bromobenzoyl)amino]propanoate is O=C(CCNC(=O)c1ccc(Br)cc1)OCc1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl)methyl 3-[(4-bromobenzoyl)amino]propanoate?
The InChIKey is TVTQCKJWWQTPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClNO3/c18-14-7-5-12(6-8-14)17(22)20-10-9-16(21)23-11-13-3-1-2-4-15(13)19/h1-8H,9-11H2,(H,20,22).
What are the key properties of (2-chlorophenyl)methyl 3-[(4-bromobenzoyl)amino]propanoate?
(2-chlorophenyl)methyl 3-[(4-bromobenzoyl)amino]propanoate has a molecular weight of 396.67 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl 3-[(4-bromobenzoyl)amino]propanoate is sourced from PubChem (CID 8574636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).