(4-butyl-7-methyl-2-oxochromen-5-yl) (2R)-2-(phenylmethoxycarbonylamino)hexanoate

C28H33NO6 — CID 40911242

IUPAC(4-butyl-7-methyl-2-oxochromen-5-yl) (2R)-2-(phenylmethoxycarbonylamino)hexanoate
SMILESCCCCc1cc(=O)oc2cc(C)cc(OC(=O)[C@@H](CCCC)NC(=O)OCc3ccccc3)c12
InChIInChI=1S/C28H33NO6/c1-4-6-13-21-17-25(30)34-23-15-19(3)16-24(26(21)23)35-27(31)22(14-7-5-2)29-28(32)33-18-20-11-9-8-10-12-20/h8-12,15-17,22H,4-7,13-14,18H2,1-3H3,(H,29,32)/t22-/m1/s1
InChIKeyMAXWSXGBXBHWCQ-JOCHJYFZSA-N
MW479.57 g/mol
LogP5.83
Rot. Bonds11

About (4-butyl-7-methyl-2-oxochromen-5-yl) (2R)-2-(phenylmethoxycarbonylamino)hexanoate

(4-butyl-7-methyl-2-oxochromen-5-yl) (2R)-2-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 40911242) has the molecular formula C28H33NO6 and a molecular weight of 479.57 g/mol. Its IUPAC name is (4-butyl-7-methyl-2-oxochromen-5-yl) (2R)-2-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Name(4-butyl-7-methyl-2-oxochromen-5-yl) (2R)-2-(phenylmethoxycarbonylamino)hexanoate
PubChem CID40911242
Molecular FormulaC28H33NO6
Molecular Weight479.57 g/mol
Exact Mass479.23
IUPAC Name(4-butyl-7-methyl-2-oxochromen-5-yl) (2R)-2-(phenylmethoxycarbonylamino)hexanoate
SMILESCCCCc1cc(=O)oc2cc(C)cc(OC(=O)[C@@H](CCCC)NC(=O)OCc3ccccc3)c12
InChIInChI=1S/C28H33NO6/c1-4-6-13-21-17-25(30)34-23-15-19(3)16-24(26(21)23)35-27(31)22(14-7-5-2)29-28(32)33-18-20-11-9-8-10-12-20/h8-12,15-17,22H,4-7,13-14,18H2,1-3H3,(H,29,32)/t22-/m1/s1
InChIKeyMAXWSXGBXBHWCQ-JOCHJYFZSA-N
XLogP5.83
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.57
LogP ≤ 55.83
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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Launch Full Analysis

Related Compounds

(4-butyl-7-methyl-2-oxochromen-5-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 3749841
(4,7-dimethyl-2-oxochromen-5-yl) 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 71950316
(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) (2S)-2-(phenylmethoxycarbonylamino)pentanoate
CID 41081076
(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 2-(phenylmethoxycarbonylamino)pentanoate
CID 3725106
(4-butyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)butanoate
CID 3722979
(4-butyl-8-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
CID 3652151
(2-oxo-4-propylchromen-7-yl) 2-(phenylmethoxycarbonylamino)pentanoate
CID 3745168
(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 6568167
methyl (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate
CID 91746288
[4-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-(phenylmethoxycarbonylamino)hexanoate
CID 4318244
(4,7-dimethyl-2-oxochromen-5-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 6568570
(6-chloro-4-ethyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
CID 3836734

Frequently Asked Questions

What is the IUPAC name of (4-butyl-7-methyl-2-oxochromen-5-yl) (2R)-2-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of (4-butyl-7-methyl-2-oxochromen-5-yl) (2R)-2-(phenylmethoxycarbonylamino)hexanoate (CID 40911242) is (4-butyl-7-methyl-2-oxochromen-5-yl) (2R)-2-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for (4-butyl-7-methyl-2-oxochromen-5-yl) (2R)-2-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for (4-butyl-7-methyl-2-oxochromen-5-yl) (2R)-2-(phenylmethoxycarbonylamino)hexanoate is CCCCc1cc(=O)oc2cc(C)cc(OC(=O)[C@@H](CCCC)NC(=O)OCc3ccccc3)c12.
What is the InChIKey of (4-butyl-7-methyl-2-oxochromen-5-yl) (2R)-2-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is MAXWSXGBXBHWCQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H33NO6/c1-4-6-13-21-17-25(30)34-23-15-19(3)16-24(26(21)23)35-27(31)22(14-7-5-2)29-28(32)33-18-20-11-9-8-10-12-20/h8-12,15-17,22H,4-7,13-14,18H2,1-3H3,(H,29,32)/t22-/m1/s1.
What are the key properties of (4-butyl-7-methyl-2-oxochromen-5-yl) (2R)-2-(phenylmethoxycarbonylamino)hexanoate?
(4-butyl-7-methyl-2-oxochromen-5-yl) (2R)-2-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 479.57 g/mol, XLogP of 5.83, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butyl-7-methyl-2-oxochromen-5-yl) (2R)-2-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 40911242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).