4-[(2R,3S)-3-(2-chlorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-6-methoxychromen-2-one

C24H18ClNO4 — CID 71732729

IUPAC4-[(2R,3S)-3-(2-chlorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-6-methoxychromen-2-one
SMILESCOc1ccc2oc(=O)cc([C@H]3Oc4ccccc4N[C@H]3c3ccccc3Cl)c2c1
InChIInChI=1S/C24H18ClNO4/c1-28-14-10-11-20-16(12-14)17(13-22(27)29-20)24-23(15-6-2-3-7-18(15)25)26-19-8-4-5-9-21(19)30-24/h2-13,23-24,26H,1H3/t23-,24+/m0/s1
InChIKeyYXKQXQHRJVMYBF-BJKOFHAPSA-N
MW419.86 g/mol
LogP5.74
Rot. Bonds3

About 4-[(2R,3S)-3-(2-chlorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-6-methoxychromen-2-one

4-[(2R,3S)-3-(2-chlorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-6-methoxychromen-2-one (PubChem CID 71732729) has the molecular formula C24H18ClNO4 and a molecular weight of 419.86 g/mol. Its IUPAC name is 4-[(2R,3S)-3-(2-chlorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-6-methoxychromen-2-one.

Molecular Properties

Compound Name4-[(2R,3S)-3-(2-chlorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-6-methoxychromen-2-one
PubChem CID71732729
Molecular FormulaC24H18ClNO4
Molecular Weight419.86 g/mol
Exact Mass419.09
IUPAC Name4-[(2R,3S)-3-(2-chlorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-6-methoxychromen-2-one
SMILESCOc1ccc2oc(=O)cc([C@H]3Oc4ccccc4N[C@H]3c3ccccc3Cl)c2c1
InChIInChI=1S/C24H18ClNO4/c1-28-14-10-11-20-16(12-14)17(13-22(27)29-20)24-23(15-6-2-3-7-18(15)25)26-19-8-4-5-9-21(19)30-24/h2-13,23-24,26H,1H3/t23-,24+/m0/s1
InChIKeyYXKQXQHRJVMYBF-BJKOFHAPSA-N
XLogP5.74
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.86
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3S)-3-(2-chlorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-6-methoxychromen-2-one?
The IUPAC name of 4-[(2R,3S)-3-(2-chlorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-6-methoxychromen-2-one (CID 71732729) is 4-[(2R,3S)-3-(2-chlorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-6-methoxychromen-2-one.
What is the SMILES notation for 4-[(2R,3S)-3-(2-chlorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-6-methoxychromen-2-one?
The canonical SMILES for 4-[(2R,3S)-3-(2-chlorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-6-methoxychromen-2-one is COc1ccc2oc(=O)cc([C@H]3Oc4ccccc4N[C@H]3c3ccccc3Cl)c2c1.
What is the InChIKey of 4-[(2R,3S)-3-(2-chlorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-6-methoxychromen-2-one?
The InChIKey is YXKQXQHRJVMYBF-BJKOFHAPSA-N. The full InChI is InChI=1S/C24H18ClNO4/c1-28-14-10-11-20-16(12-14)17(13-22(27)29-20)24-23(15-6-2-3-7-18(15)25)26-19-8-4-5-9-21(19)30-24/h2-13,23-24,26H,1H3/t23-,24+/m0/s1.
What are the key properties of 4-[(2R,3S)-3-(2-chlorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-6-methoxychromen-2-one?
4-[(2R,3S)-3-(2-chlorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-6-methoxychromen-2-one has a molecular weight of 419.86 g/mol, XLogP of 5.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3S)-3-(2-chlorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-6-methoxychromen-2-one is sourced from PubChem (CID 71732729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).