(6-oxobenzo[c]chromen-3-yl) 2-(phenylmethoxycarbonylamino)pentanoate

C26H23NO6 — CID 2921184

IUPAC(6-oxobenzo[c]chromen-3-yl) 2-(phenylmethoxycarbonylamino)pentanoate
SMILESCCCC(NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(c1)oc(=O)c1ccccc12
InChIInChI=1S/C26H23NO6/c1-2-8-22(27-26(30)31-16-17-9-4-3-5-10-17)25(29)32-18-13-14-20-19-11-6-7-12-21(19)24(28)33-23(20)15-18/h3-7,9-15,22H,2,8,16H2,1H3,(H,27,30)
InChIKeyDDWRSVSCGOLCJP-UHFFFAOYSA-N
MW445.47 g/mol
LogP4.95
Rot. Bonds7

About (6-oxobenzo[c]chromen-3-yl) 2-(phenylmethoxycarbonylamino)pentanoate

(6-oxobenzo[c]chromen-3-yl) 2-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 2921184) has the molecular formula C26H23NO6 and a molecular weight of 445.47 g/mol. Its IUPAC name is (6-oxobenzo[c]chromen-3-yl) 2-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Name(6-oxobenzo[c]chromen-3-yl) 2-(phenylmethoxycarbonylamino)pentanoate
PubChem CID2921184
Molecular FormulaC26H23NO6
Molecular Weight445.47 g/mol
Exact Mass445.15
IUPAC Name(6-oxobenzo[c]chromen-3-yl) 2-(phenylmethoxycarbonylamino)pentanoate
SMILESCCCC(NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(c1)oc(=O)c1ccccc12
InChIInChI=1S/C26H23NO6/c1-2-8-22(27-26(30)31-16-17-9-4-3-5-10-17)25(29)32-18-13-14-20-19-11-6-7-12-21(19)24(28)33-23(20)15-18/h3-7,9-15,22H,2,8,16H2,1H3,(H,27,30)
InChIKeyDDWRSVSCGOLCJP-UHFFFAOYSA-N
XLogP4.95
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 54.95
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 (6-oxobenzo[c]chromen-3-yl) 2-(phenylmethoxycarbonylamino)pentanoate with MolForge

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Related Compounds

(2-oxo-4-propylchromen-7-yl) 2-(phenylmethoxycarbonylamino)pentanoate
CID 3745168
[2-oxo-4-(trifluoromethyl)chromen-7-yl] (2S)-2-(phenylmethoxycarbonylamino)pentanoate
CID 2295438
(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 5180770
(4-butyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)butanoate
CID 3722979
benzyl 2-(6-oxobenzo[c]chromen-3-yl)oxybutanoate
CID 23736487
(3,4-dimethyl-2-oxochromen-7-yl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 3481991
[4-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-(phenylmethoxycarbonylamino)hexanoate
CID 4318244
(3,6-dichloro-4-methyl-2-oxochromen-7-yl) (2R)-2-(phenylmethoxycarbonylamino)pentanoate
CID 40829705
(3-benzyl-4-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
CID 3750622
3-phenylmethoxybenzo[c]chromen-6-one
CID 2787564
(4-methyl-6-oxobenzo[c]chromen-3-yl) 5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 130455879
(6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3774053

Frequently Asked Questions

What is the IUPAC name of (6-oxobenzo[c]chromen-3-yl) 2-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of (6-oxobenzo[c]chromen-3-yl) 2-(phenylmethoxycarbonylamino)pentanoate (CID 2921184) is (6-oxobenzo[c]chromen-3-yl) 2-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for (6-oxobenzo[c]chromen-3-yl) 2-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for (6-oxobenzo[c]chromen-3-yl) 2-(phenylmethoxycarbonylamino)pentanoate is CCCC(NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(c1)oc(=O)c1ccccc12.
What is the InChIKey of (6-oxobenzo[c]chromen-3-yl) 2-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is DDWRSVSCGOLCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO6/c1-2-8-22(27-26(30)31-16-17-9-4-3-5-10-17)25(29)32-18-13-14-20-19-11-6-7-12-21(19)24(28)33-23(20)15-18/h3-7,9-15,22H,2,8,16H2,1H3,(H,27,30).
What are the key properties of (6-oxobenzo[c]chromen-3-yl) 2-(phenylmethoxycarbonylamino)pentanoate?
(6-oxobenzo[c]chromen-3-yl) 2-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 445.47 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-oxobenzo[c]chromen-3-yl) 2-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 2921184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).