(4-butyl-6-chloro-2-oxochromen-7-yl) 6-(phenylmethoxycarbonylamino)hexanoate

C27H30ClNO6 — CID 3501039

IUPAC(4-butyl-6-chloro-2-oxochromen-7-yl) 6-(phenylmethoxycarbonylamino)hexanoate
SMILESCCCCc1cc(=O)oc2cc(OC(=O)CCCCCNC(=O)OCc3ccccc3)c(Cl)cc12
InChIInChI=1S/C27H30ClNO6/c1-2-3-12-20-15-26(31)34-23-17-24(22(28)16-21(20)23)35-25(30)13-8-5-9-14-29-27(32)33-18-19-10-6-4-7-11-19/h4,6-7,10-11,15-17H,2-3,5,8-9,12-14,18H2,1H3,(H,29,32)
InChIKeyGQXFSTDAOBPQGH-UHFFFAOYSA-N
MW499.99 g/mol
LogP6.18
Rot. Bonds12

About (4-butyl-6-chloro-2-oxochromen-7-yl) 6-(phenylmethoxycarbonylamino)hexanoate

(4-butyl-6-chloro-2-oxochromen-7-yl) 6-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 3501039) has the molecular formula C27H30ClNO6 and a molecular weight of 499.99 g/mol. Its IUPAC name is (4-butyl-6-chloro-2-oxochromen-7-yl) 6-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Name(4-butyl-6-chloro-2-oxochromen-7-yl) 6-(phenylmethoxycarbonylamino)hexanoate
PubChem CID3501039
Molecular FormulaC27H30ClNO6
Molecular Weight499.99 g/mol
Exact Mass499.18
IUPAC Name(4-butyl-6-chloro-2-oxochromen-7-yl) 6-(phenylmethoxycarbonylamino)hexanoate
SMILESCCCCc1cc(=O)oc2cc(OC(=O)CCCCCNC(=O)OCc3ccccc3)c(Cl)cc12
InChIInChI=1S/C27H30ClNO6/c1-2-3-12-20-15-26(31)34-23-17-24(22(28)16-21(20)23)35-25(30)13-8-5-9-14-29-27(32)33-18-19-10-6-4-7-11-19/h4,6-7,10-11,15-17H,2-3,5,8-9,12-14,18H2,1H3,(H,29,32)
InChIKeyGQXFSTDAOBPQGH-UHFFFAOYSA-N
XLogP6.18
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.99
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(6-chloro-4-ethyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
CID 3836734
(4-butyl-6-chloro-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 3447835
(4-butyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)butanoate
CID 3722979
4-butyl-6-chloro-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one
CID 2173891
benzyl N-(8-oxopentadecyl)carbamate
CID 123440218
7-[(4-bromophenyl)methoxy]-4-butyl-6-chlorochromen-2-one
CID 23826738
6-chloro-4-ethyl-7-phenylmethoxychromen-2-one
CID 886322
(4-butyl-8-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
CID 3652151
(4-butyl-6-chloro-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
CID 5238919
(4-butyl-7-methyl-2-oxochromen-5-yl) (2R)-2-(phenylmethoxycarbonylamino)hexanoate
CID 40911242
(6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 5221871
(2S)-2-(4-butyl-6-chloro-2-oxochromen-7-yl)oxy-N-(pyridin-3-ylmethyl)propanamide
CID 7632762

Frequently Asked Questions

What is the IUPAC name of (4-butyl-6-chloro-2-oxochromen-7-yl) 6-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of (4-butyl-6-chloro-2-oxochromen-7-yl) 6-(phenylmethoxycarbonylamino)hexanoate (CID 3501039) is (4-butyl-6-chloro-2-oxochromen-7-yl) 6-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for (4-butyl-6-chloro-2-oxochromen-7-yl) 6-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for (4-butyl-6-chloro-2-oxochromen-7-yl) 6-(phenylmethoxycarbonylamino)hexanoate is CCCCc1cc(=O)oc2cc(OC(=O)CCCCCNC(=O)OCc3ccccc3)c(Cl)cc12.
What is the InChIKey of (4-butyl-6-chloro-2-oxochromen-7-yl) 6-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is GQXFSTDAOBPQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClNO6/c1-2-3-12-20-15-26(31)34-23-17-24(22(28)16-21(20)23)35-25(30)13-8-5-9-14-29-27(32)33-18-19-10-6-4-7-11-19/h4,6-7,10-11,15-17H,2-3,5,8-9,12-14,18H2,1H3,(H,29,32).
What are the key properties of (4-butyl-6-chloro-2-oxochromen-7-yl) 6-(phenylmethoxycarbonylamino)hexanoate?
(4-butyl-6-chloro-2-oxochromen-7-yl) 6-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 499.99 g/mol, XLogP of 6.18, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butyl-6-chloro-2-oxochromen-7-yl) 6-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 3501039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).