(4-methyl-6-oxobenzo[c]chromen-3-yl) 5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate

C33H29NO6 — CID 130455879

IUPAC(4-methyl-6-oxobenzo[c]chromen-3-yl) 5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCc1c(OC(=O)C(CCCc2ccccc2)NC(=O)OCc2ccccc2)ccc2c1oc(=O)c1ccccc12
InChIInChI=1S/C33H29NO6/c1-22-29(20-19-26-25-16-8-9-17-27(25)31(35)40-30(22)26)39-32(36)28(18-10-15-23-11-4-2-5-12-23)34-33(37)38-21-24-13-6-3-7-14-24/h2-9,11-14,16-17,19-20,28H,10,15,18,21H2,1H3,(H,34,37)
InChIKeyOYLWVBBFFMAPDL-UHFFFAOYSA-N
MW535.60 g/mol
LogP6.48
Rot. Bonds9

About (4-methyl-6-oxobenzo[c]chromen-3-yl) 5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate

(4-methyl-6-oxobenzo[c]chromen-3-yl) 5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 130455879) has the molecular formula C33H29NO6 and a molecular weight of 535.60 g/mol. Its IUPAC name is (4-methyl-6-oxobenzo[c]chromen-3-yl) 5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Name(4-methyl-6-oxobenzo[c]chromen-3-yl) 5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
PubChem CID130455879
Molecular FormulaC33H29NO6
Molecular Weight535.60 g/mol
Exact Mass535.20
IUPAC Name(4-methyl-6-oxobenzo[c]chromen-3-yl) 5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCc1c(OC(=O)C(CCCc2ccccc2)NC(=O)OCc2ccccc2)ccc2c1oc(=O)c1ccccc12
InChIInChI=1S/C33H29NO6/c1-22-29(20-19-26-25-16-8-9-17-27(25)31(35)40-30(22)26)39-32(36)28(18-10-15-23-11-4-2-5-12-23)34-33(37)38-21-24-13-6-3-7-14-24/h2-9,11-14,16-17,19-20,28H,10,15,18,21H2,1H3,(H,34,37)
InChIKeyOYLWVBBFFMAPDL-UHFFFAOYSA-N
XLogP6.48
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.60
LogP ≤ 56.48
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

(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate
CID 3344720
(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]-3-phenylpropanoate
CID 44722127
(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]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
(6-oxobenzo[c]chromen-3-yl) 2-(phenylmethoxycarbonylamino)pentanoate
CID 2921184
(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3803487
(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 2921306
(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 135639390
5-(carbamoylamino)-2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]pentanoic acid
CID 3441402

Frequently Asked Questions

What is the IUPAC name of (4-methyl-6-oxobenzo[c]chromen-3-yl) 5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of (4-methyl-6-oxobenzo[c]chromen-3-yl) 5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate (CID 130455879) is (4-methyl-6-oxobenzo[c]chromen-3-yl) 5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for (4-methyl-6-oxobenzo[c]chromen-3-yl) 5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for (4-methyl-6-oxobenzo[c]chromen-3-yl) 5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate is Cc1c(OC(=O)C(CCCc2ccccc2)NC(=O)OCc2ccccc2)ccc2c1oc(=O)c1ccccc12.
What is the InChIKey of (4-methyl-6-oxobenzo[c]chromen-3-yl) 5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is OYLWVBBFFMAPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29NO6/c1-22-29(20-19-26-25-16-8-9-17-27(25)31(35)40-30(22)26)39-32(36)28(18-10-15-23-11-4-2-5-12-23)34-33(37)38-21-24-13-6-3-7-14-24/h2-9,11-14,16-17,19-20,28H,10,15,18,21H2,1H3,(H,34,37).
What are the key properties of (4-methyl-6-oxobenzo[c]chromen-3-yl) 5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate?
(4-methyl-6-oxobenzo[c]chromen-3-yl) 5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 535.60 g/mol, XLogP of 6.48, 9 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) 5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 130455879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).