[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-(phenylmethoxycarbonylamino)propanoate

C27H22ClNO6 — CID 4202898

IUPAC[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-(phenylmethoxycarbonylamino)propanoate
SMILESCc1oc2cc(OC(=O)C(C)NC(=O)OCc3ccccc3)ccc2c(=O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C27H22ClNO6/c1-16(29-27(32)33-15-18-6-4-3-5-7-18)26(31)35-21-12-13-22-23(14-21)34-17(2)24(25(22)30)19-8-10-20(28)11-9-19/h3-14,16H,15H2,1-2H3,(H,29,32)
InChIKeyNWJDGQOHMJOLCZ-UHFFFAOYSA-N
MW491.93 g/mol
LogP5.64
Rot. Bonds6

About [3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-(phenylmethoxycarbonylamino)propanoate

[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 4202898) has the molecular formula C27H22ClNO6 and a molecular weight of 491.93 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-(phenylmethoxycarbonylamino)propanoate
PubChem CID4202898
Molecular FormulaC27H22ClNO6
Molecular Weight491.93 g/mol
Exact Mass491.11
IUPAC Name[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-(phenylmethoxycarbonylamino)propanoate
SMILESCc1oc2cc(OC(=O)C(C)NC(=O)OCc3ccccc3)ccc2c(=O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C27H22ClNO6/c1-16(29-27(32)33-15-18-6-4-3-5-7-18)26(31)35-21-12-13-22-23(14-21)34-17(2)24(25(22)30)19-8-10-20(28)11-9-19/h3-14,16H,15H2,1-2H3,(H,29,32)
InChIKeyNWJDGQOHMJOLCZ-UHFFFAOYSA-N
XLogP5.64
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.93
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-chlorophenyl)-4-oxochromen-7-yl] (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 92851479
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 2322884
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl] (2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 6579000
[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 92851476
(3-benzyl-4-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
CID 3750622
[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-chlorobenzoate
CID 2014694
[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-bromobenzoate
CID 2004132
(3,4-dimethyl-2-oxochromen-7-yl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 3481991
[3-(4-bromophenyl)-2-methyl-4-oxochromen-7-yl] 2-chloro-2-phenylacetate
CID 110274423
[3-(4-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4028987
(2-methyl-4-oxo-3-phenylchromen-7-yl) 2-(2,3,4,5,6-pentafluorophenoxy)propanoate
CID 110274110
(2-methyl-4-oxo-3-phenylchromen-7-yl) N-(3,4-dichlorophenyl)carbamate
CID 3970988

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of [3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-(phenylmethoxycarbonylamino)propanoate (CID 4202898) is [3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for [3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for [3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-(phenylmethoxycarbonylamino)propanoate is Cc1oc2cc(OC(=O)C(C)NC(=O)OCc3ccccc3)ccc2c(=O)c1-c1ccc(Cl)cc1.
What is the InChIKey of [3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is NWJDGQOHMJOLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClNO6/c1-16(29-27(32)33-15-18-6-4-3-5-7-18)26(31)35-21-12-13-22-23(14-21)34-17(2)24(25(22)30)19-8-10-20(28)11-9-19/h3-14,16H,15H2,1-2H3,(H,29,32).
What are the key properties of [3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-(phenylmethoxycarbonylamino)propanoate?
[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 491.93 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 4202898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).