(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 4-(phenylmethoxycarbonylamino)butanoate

C30H29NO6 — CID 3681079

IUPAC(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 4-(phenylmethoxycarbonylamino)butanoate
SMILESCc1cc(OC(=O)CCCNC(=O)OCc2ccccc2)c2c(C)c(Cc3ccccc3)c(=O)oc2c1
InChIInChI=1S/C30H29NO6/c1-20-16-25(36-27(32)14-9-15-31-30(34)35-19-23-12-7-4-8-13-23)28-21(2)24(29(33)37-26(28)17-20)18-22-10-5-3-6-11-22/h3-8,10-13,16-17H,9,14-15,18-19H2,1-2H3,(H,31,34)
InChIKeyUQNQGLZEYJIBSZ-UHFFFAOYSA-N
MW499.56 g/mol
LogP5.61
Rot. Bonds9

About (3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 4-(phenylmethoxycarbonylamino)butanoate

(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 4-(phenylmethoxycarbonylamino)butanoate (PubChem CID 3681079) has the molecular formula C30H29NO6 and a molecular weight of 499.56 g/mol. Its IUPAC name is (3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 4-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 4-(phenylmethoxycarbonylamino)butanoate
PubChem CID3681079
Molecular FormulaC30H29NO6
Molecular Weight499.56 g/mol
Exact Mass499.20
IUPAC Name(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 4-(phenylmethoxycarbonylamino)butanoate
SMILESCc1cc(OC(=O)CCCNC(=O)OCc2ccccc2)c2c(C)c(Cc3ccccc3)c(=O)oc2c1
InChIInChI=1S/C30H29NO6/c1-20-16-25(36-27(32)14-9-15-31-30(34)35-19-23-12-7-4-8-13-23)28-21(2)24(29(33)37-26(28)17-20)18-22-10-5-3-6-11-22/h3-8,10-13,16-17H,9,14-15,18-19H2,1-2H3,(H,31,34)
InChIKeyUQNQGLZEYJIBSZ-UHFFFAOYSA-N
XLogP5.61
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.56
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxypropanoic acid
CID 1342333
(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3830371
prop-2-enyl 2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxyacetate
CID 4914747
(4,7-dimethyl-2-oxochromen-5-yl) 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 71950316
(4-butyl-6-chloro-2-oxochromen-7-yl) 6-(phenylmethoxycarbonylamino)hexanoate
CID 3501039
(3-benzyl-4-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
CID 3750622
(2,3,4,5,6-pentafluorophenyl) 4-(phenylmethoxycarbonylamino)butanoate
CID 57060376
2-[3-[(4-bromophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetic acid
CID 24797643
(4-butyl-7-methyl-2-oxochromen-5-yl) (2R)-2-(phenylmethoxycarbonylamino)hexanoate
CID 40911242
(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 6568167
(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) (2S)-2-(phenylmethoxycarbonylamino)pentanoate
CID 41081076
butyl 4-(phenylmethoxycarbonylamino)butanoate
CID 102295168

Frequently Asked Questions

What is the IUPAC name of (3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 4-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of (3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 4-(phenylmethoxycarbonylamino)butanoate (CID 3681079) is (3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 4-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for (3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 4-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for (3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 4-(phenylmethoxycarbonylamino)butanoate is Cc1cc(OC(=O)CCCNC(=O)OCc2ccccc2)c2c(C)c(Cc3ccccc3)c(=O)oc2c1.
What is the InChIKey of (3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 4-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is UQNQGLZEYJIBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO6/c1-20-16-25(36-27(32)14-9-15-31-30(34)35-19-23-12-7-4-8-13-23)28-21(2)24(29(33)37-26(28)17-20)18-22-10-5-3-6-11-22/h3-8,10-13,16-17H,9,14-15,18-19H2,1-2H3,(H,31,34).
What are the key properties of (3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 4-(phenylmethoxycarbonylamino)butanoate?
(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 4-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 499.56 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 4-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 3681079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).