(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate

C30H23NO6 — CID 3344720

IUPAC(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate
SMILESCc1c(OC(=O)C(NC(=O)OCc2ccccc2)c2ccccc2)ccc2c1oc(=O)c1ccccc12
InChIInChI=1S/C30H23NO6/c1-19-25(17-16-23-22-14-8-9-15-24(22)28(32)37-27(19)23)36-29(33)26(21-12-6-3-7-13-21)31-30(34)35-18-20-10-4-2-5-11-20/h2-17,26H,18H2,1H3,(H,31,34)
InChIKeyLRBSQUNJRNFYIY-UHFFFAOYSA-N
MW493.52 g/mol
LogP5.83
Rot. Bonds6

About (4-methyl-6-oxobenzo[c]chromen-3-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate

(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate (PubChem CID 3344720) has the molecular formula C30H23NO6 and a molecular weight of 493.52 g/mol. Its IUPAC name is (4-methyl-6-oxobenzo[c]chromen-3-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate.

Molecular Properties

Compound Name(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate
PubChem CID3344720
Molecular FormulaC30H23NO6
Molecular Weight493.52 g/mol
Exact Mass493.15
IUPAC Name(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate
SMILESCc1c(OC(=O)C(NC(=O)OCc2ccccc2)c2ccccc2)ccc2c1oc(=O)c1ccccc12
InChIInChI=1S/C30H23NO6/c1-19-25(17-16-23-22-14-8-9-15-24(22)28(32)37-27(19)23)36-29(33)26(21-12-6-3-7-13-21)31-30(34)35-18-20-10-4-2-5-11-20/h2-17,26H,18H2,1H3,(H,31,34)
InChIKeyLRBSQUNJRNFYIY-UHFFFAOYSA-N
XLogP5.83
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.52
LogP ≤ 55.83
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'}

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Related Compounds

(3,4,8-trimethyl-2-oxochromen-7-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate
CID 3755924
(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 2921306
(4-methyl-6-oxobenzo[c]chromen-3-yl) 5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 130455879
(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 44722127
(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) 4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate
CID 3801278
(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-butyl-8-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
CID 3652151
(2S)-2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]propanoic acid
CID 6851445
2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetamide;hydrate
CID 51059911
(1-hydroxy-5-methyl-9-oxoxanthen-3-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate
CID 73400070
(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214

Frequently Asked Questions

What is the IUPAC name of (4-methyl-6-oxobenzo[c]chromen-3-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate?
The IUPAC name of (4-methyl-6-oxobenzo[c]chromen-3-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate (CID 3344720) is (4-methyl-6-oxobenzo[c]chromen-3-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate.
What is the SMILES notation for (4-methyl-6-oxobenzo[c]chromen-3-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate?
The canonical SMILES for (4-methyl-6-oxobenzo[c]chromen-3-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate is Cc1c(OC(=O)C(NC(=O)OCc2ccccc2)c2ccccc2)ccc2c1oc(=O)c1ccccc12.
What is the InChIKey of (4-methyl-6-oxobenzo[c]chromen-3-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate?
The InChIKey is LRBSQUNJRNFYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23NO6/c1-19-25(17-16-23-22-14-8-9-15-24(22)28(32)37-27(19)23)36-29(33)26(21-12-6-3-7-13-21)31-30(34)35-18-20-10-4-2-5-11-20/h2-17,26H,18H2,1H3,(H,31,34).
What are the key properties of (4-methyl-6-oxobenzo[c]chromen-3-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate?
(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate has a molecular weight of 493.52 g/mol, XLogP of 5.83, 6 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-phenyl-2-(phenylmethoxycarbonylamino)acetate is sourced from PubChem (CID 3344720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).