(4-methyl-2-oxochromen-7-yl) (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate

C26H20ClNO5 — CID 2408157

IUPAC(4-methyl-2-oxochromen-7-yl) (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
SMILESCc1cc(=O)oc2cc(OC(=O)C[C@@H](NC(=O)c3ccccc3Cl)c3ccccc3)ccc12
InChIInChI=1S/C26H20ClNO5/c1-16-13-24(29)33-23-14-18(11-12-19(16)23)32-25(30)15-22(17-7-3-2-4-8-17)28-26(31)20-9-5-6-10-21(20)27/h2-14,22H,15H2,1H3,(H,28,31)/t22-/m1/s1
InChIKeyUPQZOBBUXFDGSL-JOCHJYFZSA-N
MW461.90 g/mol
LogP5.22
Rot. Bonds6

About (4-methyl-2-oxochromen-7-yl) (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate

(4-methyl-2-oxochromen-7-yl) (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate (PubChem CID 2408157) has the molecular formula C26H20ClNO5 and a molecular weight of 461.90 g/mol. Its IUPAC name is (4-methyl-2-oxochromen-7-yl) (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Name(4-methyl-2-oxochromen-7-yl) (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
PubChem CID2408157
Molecular FormulaC26H20ClNO5
Molecular Weight461.90 g/mol
Exact Mass461.10
IUPAC Name(4-methyl-2-oxochromen-7-yl) (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
SMILESCc1cc(=O)oc2cc(OC(=O)C[C@@H](NC(=O)c3ccccc3Cl)c3ccccc3)ccc12
InChIInChI=1S/C26H20ClNO5/c1-16-13-24(29)33-23-14-18(11-12-19(16)23)32-25(30)15-22(17-7-3-2-4-8-17)28-26(31)20-9-5-6-10-21(20)27/h2-14,22H,15H2,1H3,(H,28,31)/t22-/m1/s1
InChIKeyUPQZOBBUXFDGSL-JOCHJYFZSA-N
XLogP5.22
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.90
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl) (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 7900869
(4-methyl-2-oxochromen-7-yl) 2-chlorobenzoate
CID 802470
(4-methyl-2-oxochromen-7-yl) 2-(2-chloroanilino)acetate
CID 54771855
(4-methyl-2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate
CID 3293400
(4-methyl-2-oxochromen-7-yl) 2,2-diphenylacetate
CID 983535
(4-methyl-2-oxochromen-7-yl) 2-(4-chlorophenoxy)acetate
CID 728525
(4-methyl-2-oxochromen-7-yl) 3-aminopropanoate chloride
CID 21180090
7-benzhydryloxy-4-methylchromen-2-one
CID 59603173
(2R)-2-(4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid
CID 855004
(3,4-dichlorophenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 1112325
7-(2-fluoro-1-phenylethoxy)-4-methylchromen-2-one
CID 164804491
2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-2-phenylacetic acid
CID 3782124

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxochromen-7-yl) (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?
The IUPAC name of (4-methyl-2-oxochromen-7-yl) (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate (CID 2408157) is (4-methyl-2-oxochromen-7-yl) (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate.
What is the SMILES notation for (4-methyl-2-oxochromen-7-yl) (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?
The canonical SMILES for (4-methyl-2-oxochromen-7-yl) (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate is Cc1cc(=O)oc2cc(OC(=O)C[C@@H](NC(=O)c3ccccc3Cl)c3ccccc3)ccc12.
What is the InChIKey of (4-methyl-2-oxochromen-7-yl) (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?
The InChIKey is UPQZOBBUXFDGSL-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H20ClNO5/c1-16-13-24(29)33-23-14-18(11-12-19(16)23)32-25(30)15-22(17-7-3-2-4-8-17)28-26(31)20-9-5-6-10-21(20)27/h2-14,22H,15H2,1H3,(H,28,31)/t22-/m1/s1.
What are the key properties of (4-methyl-2-oxochromen-7-yl) (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?
(4-methyl-2-oxochromen-7-yl) (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate has a molecular weight of 461.90 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxochromen-7-yl) (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 2408157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).