(4-butyl-8-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate

C25H27NO6 — CID 3652151

IUPAC(4-butyl-8-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
SMILESCCCCc1cc(=O)oc2c(C)c(OC(=O)C(C)NC(=O)OCc3ccccc3)ccc12
InChIInChI=1S/C25H27NO6/c1-4-5-11-19-14-22(27)32-23-16(2)21(13-12-20(19)23)31-24(28)17(3)26-25(29)30-15-18-9-7-6-8-10-18/h6-10,12-14,17H,4-5,11,15H2,1-3H3,(H,26,29)
InChIKeyHRQFCYDGXHIIGX-UHFFFAOYSA-N
MW437.49 g/mol
LogP4.66
Rot. Bonds8

About (4-butyl-8-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate

(4-butyl-8-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 3652151) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is (4-butyl-8-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name(4-butyl-8-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
PubChem CID3652151
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Name(4-butyl-8-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
SMILESCCCCc1cc(=O)oc2c(C)c(OC(=O)C(C)NC(=O)OCc3ccccc3)ccc12
InChIInChI=1S/C25H27NO6/c1-4-5-11-19-14-22(27)32-23-16(2)21(13-12-20(19)23)31-24(28)17(3)26-25(29)30-15-18-9-7-6-8-10-18/h6-10,12-14,17H,4-5,11,15H2,1-3H3,(H,26,29)
InChIKeyHRQFCYDGXHIIGX-UHFFFAOYSA-N
XLogP4.66
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.66
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

4-butyl-8-methyl-7-phenylmethoxychromen-2-one
CID 2902407
(8-methyl-2-oxo-4-propylchromen-7-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 6568126
(4-butyl-8-methyl-2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3725541
(4-butyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)butanoate
CID 3722979
methyl (2S)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate
CID 7345361
(6-chloro-4-ethyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
CID 3836734
(4-butyl-7-methyl-2-oxochromen-5-yl) (2R)-2-(phenylmethoxycarbonylamino)hexanoate
CID 40911242
(4-methyl-6-oxobenzo[c]chromen-3-yl) 5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 130455879
[6-[(2R)-2,3-dibromopropyl]-4,8-dimethyl-2-oxochromen-7-yl] (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 98130506
(3,4,8-trimethyl-2-oxochromen-7-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate
CID 3755924
(2S,3R)-2-[[(2R)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-methylpentanoic acid
CID 42235156
(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-phenyl-2-(phenylmethoxycarbonylamino)acetate
CID 3344720

Frequently Asked Questions

What is the IUPAC name of (4-butyl-8-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of (4-butyl-8-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate (CID 3652151) is (4-butyl-8-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for (4-butyl-8-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for (4-butyl-8-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate is CCCCc1cc(=O)oc2c(C)c(OC(=O)C(C)NC(=O)OCc3ccccc3)ccc12.
What is the InChIKey of (4-butyl-8-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is HRQFCYDGXHIIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO6/c1-4-5-11-19-14-22(27)32-23-16(2)21(13-12-20(19)23)31-24(28)17(3)26-25(29)30-15-18-9-7-6-8-10-18/h6-10,12-14,17H,4-5,11,15H2,1-3H3,(H,26,29).
What are the key properties of (4-butyl-8-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate?
(4-butyl-8-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 437.49 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butyl-8-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 3652151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).