[4-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-(phenylmethoxycarbonylamino)hexanoate

C30H29NO7 — CID 4318244

IUPAC[4-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-(phenylmethoxycarbonylamino)hexanoate
SMILESCCCCC(NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(-c3ccc(OC)cc3)cc(=O)oc2c1
InChIInChI=1S/C30H29NO7/c1-3-4-10-26(31-30(34)36-19-20-8-6-5-7-9-20)29(33)37-23-15-16-24-25(18-28(32)38-27(24)17-23)21-11-13-22(35-2)14-12-21/h5-9,11-18,26H,3-4,10,19H2,1-2H3,(H,31,34)
InChIKeyOKKURGDGYIXMOU-UHFFFAOYSA-N
MW515.56 g/mol
LogP5.86
Rot. Bonds10

About [4-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-(phenylmethoxycarbonylamino)hexanoate

[4-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 4318244) has the molecular formula C30H29NO7 and a molecular weight of 515.56 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-(phenylmethoxycarbonylamino)hexanoate
PubChem CID4318244
Molecular FormulaC30H29NO7
Molecular Weight515.56 g/mol
Exact Mass515.19
IUPAC Name[4-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-(phenylmethoxycarbonylamino)hexanoate
SMILESCCCCC(NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(-c3ccc(OC)cc3)cc(=O)oc2c1
InChIInChI=1S/C30H29NO7/c1-3-4-10-26(31-30(34)36-19-20-8-6-5-7-9-20)29(33)37-23-15-16-24-25(18-28(32)38-27(24)17-23)21-11-13-22(35-2)14-12-21/h5-9,11-18,26H,3-4,10,19H2,1-2H3,(H,31,34)
InChIKeyOKKURGDGYIXMOU-UHFFFAOYSA-N
XLogP5.86
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.56
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-butyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)butanoate
CID 3722979
[2-oxo-4-(trifluoromethyl)chromen-7-yl] (2S)-2-(phenylmethoxycarbonylamino)pentanoate
CID 2295438
(6-oxobenzo[c]chromen-3-yl) 2-(phenylmethoxycarbonylamino)pentanoate
CID 2921184
(2-oxo-4-phenylchromen-7-yl) 2-(4-methoxyphenoxy)acetate
CID 8839258
5-(carbamoylamino)-2-[[2-[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxyacetyl]amino]pentanoic acid
CID 3843774
(4-butyl-7-methyl-2-oxochromen-5-yl) (2R)-2-(phenylmethoxycarbonylamino)hexanoate
CID 40911242
(6-chloro-2-oxo-4-phenylchromen-7-yl) (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 2065261
(2-oxo-4-phenylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
CID 3695513
methyl (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate
CID 91746288
methyl (2R)-5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 66909168
ethyl (2S)-2-(2-oxo-4-phenylchromen-7-yl)oxy-2-phenylacetate
CID 2277249

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of [4-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-(phenylmethoxycarbonylamino)hexanoate (CID 4318244) is [4-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for [4-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for [4-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-(phenylmethoxycarbonylamino)hexanoate is CCCCC(NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(-c3ccc(OC)cc3)cc(=O)oc2c1.
What is the InChIKey of [4-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is OKKURGDGYIXMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO7/c1-3-4-10-26(31-30(34)36-19-20-8-6-5-7-9-20)29(33)37-23-15-16-24-25(18-28(32)38-27(24)17-23)21-11-13-22(35-2)14-12-21/h5-9,11-18,26H,3-4,10,19H2,1-2H3,(H,31,34).
What are the key properties of [4-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-(phenylmethoxycarbonylamino)hexanoate?
[4-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 515.56 g/mol, XLogP of 5.86, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 4318244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).