(4-butyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)butanoate

C25H27NO6 — CID 3722979

IUPAC(4-butyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)butanoate
SMILESCCCCc1cc(=O)oc2cc(OC(=O)C(CC)NC(=O)OCc3ccccc3)ccc12
InChIInChI=1S/C25H27NO6/c1-3-5-11-18-14-23(27)32-22-15-19(12-13-20(18)22)31-24(28)21(4-2)26-25(29)30-16-17-9-7-6-8-10-17/h6-10,12-15,21H,3-5,11,16H2,1-2H3,(H,26,29)
InChIKeyORYSSYXVIAKKPE-UHFFFAOYSA-N
MW437.49 g/mol
LogP4.75
Rot. Bonds9

About (4-butyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)butanoate

(4-butyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 3722979) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is (4-butyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name(4-butyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)butanoate
PubChem CID3722979
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Name(4-butyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)butanoate
SMILESCCCCc1cc(=O)oc2cc(OC(=O)C(CC)NC(=O)OCc3ccccc3)ccc12
InChIInChI=1S/C25H27NO6/c1-3-5-11-18-14-23(27)32-22-15-19(12-13-20(18)22)31-24(28)21(4-2)26-25(29)30-16-17-9-7-6-8-10-17/h6-10,12-15,21H,3-5,11,16H2,1-2H3,(H,26,29)
InChIKeyORYSSYXVIAKKPE-UHFFFAOYSA-N
XLogP4.75
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.75
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

(2-oxo-4-propylchromen-7-yl) 2-(phenylmethoxycarbonylamino)pentanoate
CID 3745168
[4-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-(phenylmethoxycarbonylamino)hexanoate
CID 4318244
[2-oxo-4-(trifluoromethyl)chromen-7-yl] (2S)-2-(phenylmethoxycarbonylamino)pentanoate
CID 2295438
(6-oxobenzo[c]chromen-3-yl) 2-(phenylmethoxycarbonylamino)pentanoate
CID 2921184
(4-butyl-8-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
CID 3652151
(4-butyl-7-methyl-2-oxochromen-5-yl) (2R)-2-(phenylmethoxycarbonylamino)hexanoate
CID 40911242
(2-oxo-4-propylchromen-7-yl) 3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4908796
(4-butyl-6-chloro-2-oxochromen-7-yl) 6-(phenylmethoxycarbonylamino)hexanoate
CID 3501039
(1-hydroxy-9-oxoxanthen-3-yl) (2S)-2-(phenylmethoxycarbonylamino)butanoate
CID 40943653
(3-benzyl-4-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
CID 3750622
(3,4-dimethyl-2-oxochromen-7-yl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 3481991
(2-oxochromen-7-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate
CID 3707296

Frequently Asked Questions

What is the IUPAC name of (4-butyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of (4-butyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)butanoate (CID 3722979) is (4-butyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for (4-butyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for (4-butyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)butanoate is CCCCc1cc(=O)oc2cc(OC(=O)C(CC)NC(=O)OCc3ccccc3)ccc12.
What is the InChIKey of (4-butyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is ORYSSYXVIAKKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO6/c1-3-5-11-18-14-23(27)32-22-15-19(12-13-20(18)22)31-24(28)21(4-2)26-25(29)30-16-17-9-7-6-8-10-17/h6-10,12-15,21H,3-5,11,16H2,1-2H3,(H,26,29).
What are the key properties of (4-butyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)butanoate?
(4-butyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 437.49 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 3722979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).