(6-chloro-3,4-dimethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate

C24H24ClNO6 — CID 3759620

IUPAC(6-chloro-3,4-dimethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
SMILESCc1c(C)c2cc(Cl)c(OC(=O)C(NC(=O)OC(C)(C)C)c3ccccc3)cc2oc1=O
InChIInChI=1S/C24H24ClNO6/c1-13-14(2)21(27)30-18-12-19(17(25)11-16(13)18)31-22(28)20(15-9-7-6-8-10-15)26-23(29)32-24(3,4)5/h6-12,20H,1-5H3,(H,26,29)
InChIKeyFKXWWPFCSGMRAC-UHFFFAOYSA-N
MW457.91 g/mol
LogP5.23
Rot. Bonds4

About (6-chloro-3,4-dimethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate

(6-chloro-3,4-dimethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate (PubChem CID 3759620) has the molecular formula C24H24ClNO6 and a molecular weight of 457.91 g/mol. Its IUPAC name is (6-chloro-3,4-dimethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate.

Molecular Properties

Compound Name(6-chloro-3,4-dimethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
PubChem CID3759620
Molecular FormulaC24H24ClNO6
Molecular Weight457.91 g/mol
Exact Mass457.13
IUPAC Name(6-chloro-3,4-dimethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
SMILESCc1c(C)c2cc(Cl)c(OC(=O)C(NC(=O)OC(C)(C)C)c3ccccc3)cc2oc1=O
InChIInChI=1S/C24H24ClNO6/c1-13-14(2)21(27)30-18-12-19(17(25)11-16(13)18)31-22(28)20(15-9-7-6-8-10-15)26-23(29)32-24(3,4)5/h6-12,20H,1-5H3,(H,26,29)
InChIKeyFKXWWPFCSGMRAC-UHFFFAOYSA-N
XLogP5.23
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.91
LogP ≤ 55.23
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-3,4-dimethyl-2-oxochromen-7-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 7472317
(6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 5221871
(6-chloro-3,4-dimethyl-2-oxochromen-7-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3715301
(4-butyl-6-chloro-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 3447835
(3,6-dichloro-4-methyl-2-oxochromen-7-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 4651493
(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 2921306
(6-chloro-2-oxo-4-phenylchromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 2855940
(6-chloro-4-ethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 3769927
(6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 6575756
(4-butyl-7-methyl-2-oxochromen-5-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 3749841
(2,4,5-trichlorophenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 13055275
(3,6-dichloro-4-methyl-2-oxochromen-7-yl) (2R)-2-(phenylmethoxycarbonylamino)pentanoate
CID 40829705

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3,4-dimethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?
The IUPAC name of (6-chloro-3,4-dimethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate (CID 3759620) is (6-chloro-3,4-dimethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate.
What is the SMILES notation for (6-chloro-3,4-dimethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?
The canonical SMILES for (6-chloro-3,4-dimethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate is Cc1c(C)c2cc(Cl)c(OC(=O)C(NC(=O)OC(C)(C)C)c3ccccc3)cc2oc1=O.
What is the InChIKey of (6-chloro-3,4-dimethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?
The InChIKey is FKXWWPFCSGMRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO6/c1-13-14(2)21(27)30-18-12-19(17(25)11-16(13)18)31-22(28)20(15-9-7-6-8-10-15)26-23(29)32-24(3,4)5/h6-12,20H,1-5H3,(H,26,29).
What are the key properties of (6-chloro-3,4-dimethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?
(6-chloro-3,4-dimethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate has a molecular weight of 457.91 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3,4-dimethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate is sourced from PubChem (CID 3759620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).