(6-chloro-2-oxo-4-phenylchromen-7-yl) (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

C32H24ClNO6 — CID 2065261

IUPAC(6-chloro-2-oxo-4-phenylchromen-7-yl) (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)OCc1ccccc1
InChIInChI=1S/C32H24ClNO6/c33-26-17-25-24(23-14-8-3-9-15-23)18-30(35)39-28(25)19-29(26)40-31(36)27(16-21-10-4-1-5-11-21)34-32(37)38-20-22-12-6-2-7-13-22/h1-15,17-19,27H,16,20H2,(H,34,37)/t27-/m1/s1
InChIKeyLPZAQTOXVIWLSI-HHHXNRCGSA-N
MW554.00 g/mol
LogP6.56
Rot. Bonds8

About (6-chloro-2-oxo-4-phenylchromen-7-yl) (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

(6-chloro-2-oxo-4-phenylchromen-7-yl) (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 2065261) has the molecular formula C32H24ClNO6 and a molecular weight of 554.00 g/mol. Its IUPAC name is (6-chloro-2-oxo-4-phenylchromen-7-yl) (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name(6-chloro-2-oxo-4-phenylchromen-7-yl) (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID2065261
Molecular FormulaC32H24ClNO6
Molecular Weight554.00 g/mol
Exact Mass553.13
IUPAC Name(6-chloro-2-oxo-4-phenylchromen-7-yl) (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)OCc1ccccc1
InChIInChI=1S/C32H24ClNO6/c33-26-17-25-24(23-14-8-3-9-15-23)18-30(35)39-28(25)19-29(26)40-31(36)27(16-21-10-4-1-5-11-21)34-32(37)38-20-22-12-6-2-7-13-22/h1-15,17-19,27H,16,20H2,(H,34,37)/t27-/m1/s1
InChIKeyLPZAQTOXVIWLSI-HHHXNRCGSA-N
XLogP6.56
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.00
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6-chloro-4-ethyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
CID 3836734
(6-chloro-2-oxo-4-phenylchromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 2855940
(3,6-dichloro-4-methyl-2-oxochromen-7-yl) (2R)-2-(phenylmethoxycarbonylamino)pentanoate
CID 40829705
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
[4-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-(phenylmethoxycarbonylamino)hexanoate
CID 4318244
2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxy-N-ethylpropanamide
CID 24520454
2-[[2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]thiophene-3-carboxamide
CID 24523373
(4-butyl-6-chloro-2-oxochromen-7-yl) 6-(phenylmethoxycarbonylamino)hexanoate
CID 3501039
(4-chlorophenyl)methyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 3916130
[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 44574093
tert-butyl 2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxyacetate
CID 988856
benzyl N-(4,4,4-trichloro-3-oxo-1-phenylbutan-2-yl)carbamate
CID 57185130

Frequently Asked Questions

What is the IUPAC name of (6-chloro-2-oxo-4-phenylchromen-7-yl) (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of (6-chloro-2-oxo-4-phenylchromen-7-yl) (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (CID 2065261) is (6-chloro-2-oxo-4-phenylchromen-7-yl) (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for (6-chloro-2-oxo-4-phenylchromen-7-yl) (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for (6-chloro-2-oxo-4-phenylchromen-7-yl) (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is O=C(N[C@H](Cc1ccccc1)C(=O)Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)OCc1ccccc1.
What is the InChIKey of (6-chloro-2-oxo-4-phenylchromen-7-yl) (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is LPZAQTOXVIWLSI-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H24ClNO6/c33-26-17-25-24(23-14-8-3-9-15-23)18-30(35)39-28(25)19-29(26)40-31(36)27(16-21-10-4-1-5-11-21)34-32(37)38-20-22-12-6-2-7-13-22/h1-15,17-19,27H,16,20H2,(H,34,37)/t27-/m1/s1.
What are the key properties of (6-chloro-2-oxo-4-phenylchromen-7-yl) (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
(6-chloro-2-oxo-4-phenylchromen-7-yl) (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 554.00 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2-oxo-4-phenylchromen-7-yl) (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 2065261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).