(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate

C27H25NO6 — CID 2921306

IUPAC(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
SMILESCc1c(OC(=O)C(NC(=O)OC(C)(C)C)c2ccccc2)ccc2c1oc(=O)c1ccccc12
InChIInChI=1S/C27H25NO6/c1-16-21(15-14-19-18-12-8-9-13-20(18)24(29)33-23(16)19)32-25(30)22(17-10-6-5-7-11-17)28-26(31)34-27(2,3)4/h5-15,22H,1-4H3,(H,28,31)
InChIKeyGRBYIXCVVIQGEZ-UHFFFAOYSA-N
MW459.50 g/mol
LogP5.43
Rot. Bonds4

About (4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate

(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate (PubChem CID 2921306) has the molecular formula C27H25NO6 and a molecular weight of 459.50 g/mol. Its IUPAC name is (4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate.

Molecular Properties

Compound Name(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
PubChem CID2921306
Molecular FormulaC27H25NO6
Molecular Weight459.50 g/mol
Exact Mass459.17
IUPAC Name(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
SMILESCc1c(OC(=O)C(NC(=O)OC(C)(C)C)c2ccccc2)ccc2c1oc(=O)c1ccccc12
InChIInChI=1S/C27H25NO6/c1-16-21(15-14-19-18-12-8-9-13-20(18)24(29)33-23(16)19)32-25(30)22(17-10-6-5-7-11-17)28-26(31)34-27(2,3)4/h5-15,22H,1-4H3,(H,28,31)
InChIKeyGRBYIXCVVIQGEZ-UHFFFAOYSA-N
XLogP5.43
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.50
LogP ≤ 55.43
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 3338342
(4-methyl-6-oxobenzo[c]chromen-3-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 7472257
(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 44722127
(3,4,8-trimethyl-2-oxochromen-7-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate
CID 3755924
(6-chloro-3,4-dimethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 3759620
(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 6568156
(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 7506328
(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 92509291
(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3823673
(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3769370
(8-methyl-2-oxo-4-phenylchromen-7-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 5196804
(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 6575722

Frequently Asked Questions

What is the IUPAC name of (4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?
The IUPAC name of (4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate (CID 2921306) is (4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate.
What is the SMILES notation for (4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?
The canonical SMILES for (4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate is Cc1c(OC(=O)C(NC(=O)OC(C)(C)C)c2ccccc2)ccc2c1oc(=O)c1ccccc12.
What is the InChIKey of (4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?
The InChIKey is GRBYIXCVVIQGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO6/c1-16-21(15-14-19-18-12-8-9-13-20(18)24(29)33-23(16)19)32-25(30)22(17-10-6-5-7-11-17)28-26(31)34-27(2,3)4/h5-15,22H,1-4H3,(H,28,31).
What are the key properties of (4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?
(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate has a molecular weight of 459.50 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate is sourced from PubChem (CID 2921306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).