(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

C30H27NO6 — CID 5180770

IUPAC(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(NC(Cc1ccccc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCC3)OCc1ccccc1
InChIInChI=1S/C30H27NO6/c32-28-25-14-8-7-13-23(25)24-16-15-22(18-27(24)37-28)36-29(33)26(17-20-9-3-1-4-10-20)31-30(34)35-19-21-11-5-2-6-12-21/h1-6,9-12,15-16,18,26H,7-8,13-14,17,19H2,(H,31,34)
InChIKeyFFQMMHCVQOOTIH-UHFFFAOYSA-N
MW497.55 g/mol
LogP5.11
Rot. Bonds7

About (6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 5180770) has the molecular formula C30H27NO6 and a molecular weight of 497.55 g/mol. Its IUPAC name is (6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID5180770
Molecular FormulaC30H27NO6
Molecular Weight497.55 g/mol
Exact Mass497.18
IUPAC Name(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(NC(Cc1ccccc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCC3)OCc1ccccc1
InChIInChI=1S/C30H27NO6/c32-28-25-14-8-7-13-23(25)24-16-15-22(18-27(24)37-28)36-29(33)26(17-20-9-3-1-4-10-20)31-30(34)35-19-21-11-5-2-6-12-21/h1-6,9-12,15-16,18,26H,7-8,13-14,17,19H2,(H,31,34)
InChIKeyFFQMMHCVQOOTIH-UHFFFAOYSA-N
XLogP5.11
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.55
LogP ≤ 55.11
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-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate
CID 44664455
(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 23746376
(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 6568167
(6-oxobenzo[c]chromen-3-yl) 2-(phenylmethoxycarbonylamino)pentanoate
CID 2921184
(3,4-dimethyl-2-oxochromen-7-yl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 3481991
[3-(4-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4028987
(3-benzyl-4-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
CID 3750622
1-O-benzyl 2-O-(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) pyrrolidine-1,2-dicarboxylate
CID 4904399
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 7567176
(2-oxo-4-propylchromen-7-yl) 2-(phenylmethoxycarbonylamino)pentanoate
CID 3745168
(4-butyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)butanoate
CID 3722979
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517

Frequently Asked Questions

What is the IUPAC name of (6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of (6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (CID 5180770) is (6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for (6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for (6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is O=C(NC(Cc1ccccc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCC3)OCc1ccccc1.
What is the InChIKey of (6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is FFQMMHCVQOOTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO6/c32-28-25-14-8-7-13-23(25)24-16-15-22(18-27(24)37-28)36-29(33)26(17-20-9-3-1-4-10-20)31-30(34)35-19-21-11-5-2-6-12-21/h1-6,9-12,15-16,18,26H,7-8,13-14,17,19H2,(H,31,34).
What are the key properties of (6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 497.55 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 5180770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).