methyl 7-[decyl(hexyl)amino]-3-(4,8-dimethylbenzo[e][1,3]benzoxazol-2-yl)-2-oxochromene-4-carboxylate

C40H50N2O5 — CID 58927021

IUPACmethyl 7-[decyl(hexyl)amino]-3-(4,8-dimethylbenzo[e][1,3]benzoxazol-2-yl)-2-oxochromene-4-carboxylate
SMILESCCCCCCCCCCN(CCCCCC)c1ccc2c(C(=O)OC)c(-c3nc4c(o3)c(C)cc3ccc(C)cc34)c(=O)oc2c1
InChIInChI=1S/C40H50N2O5/c1-6-8-10-12-13-14-15-17-23-42(22-16-11-9-7-2)30-20-21-31-33(26-30)46-40(44)35(34(31)39(43)45-5)38-41-36-32-24-27(3)18-19-29(32)25-28(4)37(36)47-38/h18-21,24-26H,6-17,22-23H2,1-5H3
InChIKeyZOCRURXGFXHVQP-UHFFFAOYSA-N
MW638.85 g/mol
LogP10.69
Rot. Bonds17

About methyl 7-[decyl(hexyl)amino]-3-(4,8-dimethylbenzo[e][1,3]benzoxazol-2-yl)-2-oxochromene-4-carboxylate

methyl 7-[decyl(hexyl)amino]-3-(4,8-dimethylbenzo[e][1,3]benzoxazol-2-yl)-2-oxochromene-4-carboxylate (PubChem CID 58927021) has the molecular formula C40H50N2O5 and a molecular weight of 638.85 g/mol. Its IUPAC name is methyl 7-[decyl(hexyl)amino]-3-(4,8-dimethylbenzo[e][1,3]benzoxazol-2-yl)-2-oxochromene-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-[decyl(hexyl)amino]-3-(4,8-dimethylbenzo[e][1,3]benzoxazol-2-yl)-2-oxochromene-4-carboxylate
PubChem CID58927021
Molecular FormulaC40H50N2O5
Molecular Weight638.85 g/mol
Exact Mass638.37
IUPAC Namemethyl 7-[decyl(hexyl)amino]-3-(4,8-dimethylbenzo[e][1,3]benzoxazol-2-yl)-2-oxochromene-4-carboxylate
SMILESCCCCCCCCCCN(CCCCCC)c1ccc2c(C(=O)OC)c(-c3nc4c(o3)c(C)cc3ccc(C)cc34)c(=O)oc2c1
InChIInChI=1S/C40H50N2O5/c1-6-8-10-12-13-14-15-17-23-42(22-16-11-9-7-2)30-20-21-31-33(26-30)46-40(44)35(34(31)39(43)45-5)38-41-36-32-24-27(3)18-19-29(32)25-28(4)37(36)47-38/h18-21,24-26H,6-17,22-23H2,1-5H3
InChIKeyZOCRURXGFXHVQP-UHFFFAOYSA-N
XLogP10.69
TPSA85.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.85
LogP ≤ 510.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 7-[decyl(hexyl)amino]-3-(4,8-dimethylbenzo[e][1,3]benzoxazol-2-yl)-2-oxochromene-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2H-1-Benzopyran-2-one, 3-(2-benzoxazolyl)-7-(diethylamino)-
CID 118870
3-methoxy-N-[2-methyl-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]naphthalene-2-carboxamide
CID 2263244
((R)-5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-[2-(2-methyl-benzooxazol-6-yl)-ethyl]-amine
CID 10499020
2-(1-Hydroxy-naphthalen-2-yl)benzoxazole-4-carboxylic acid methyl ester
CID 136224199
Methyl 2-(1-hydroxy-7-phenylmethoxynaphthalen-2-yl)-1,3-benzoxazole-4-carboxylate
CID 136240280
2-(1,3-Benzoxazol-2-yl)-3h-benzo[f]chromen-3-one
CID 395987
2H-1-Benzopyran-4-carbonitrile, 7-(diethylamino)-3-(5-methyl-2-benzoxazolyl)-2-oxo-
CID 112423
N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-methoxynaphthalene-2-carboxamide
CID 15991081
3-[2-(Dimethylamino)ethyl]-12-(2-methoxyphenyl)-11-oxa-3,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione
CID 71653878
3-(1,3-Benzoxazol-2-yl)-7-(diethylamino)-2-oxochromene-4-carbonitrile
CID 44415614
Methyl 2-(1-hydroxy-5-phenylmethoxynaphthalen-2-yl)-1,3-benzoxazole-4-carboxylate
CID 136241626
7-(Diethylamino)-3-(5-methylbenzoxazol-2-yl)-2-benzopyrone
CID 15538560

Frequently Asked Questions

What is the IUPAC name of methyl 7-[decyl(hexyl)amino]-3-(4,8-dimethylbenzo[e][1,3]benzoxazol-2-yl)-2-oxochromene-4-carboxylate?
The IUPAC name of methyl 7-[decyl(hexyl)amino]-3-(4,8-dimethylbenzo[e][1,3]benzoxazol-2-yl)-2-oxochromene-4-carboxylate (CID 58927021) is methyl 7-[decyl(hexyl)amino]-3-(4,8-dimethylbenzo[e][1,3]benzoxazol-2-yl)-2-oxochromene-4-carboxylate.
What is the SMILES notation for methyl 7-[decyl(hexyl)amino]-3-(4,8-dimethylbenzo[e][1,3]benzoxazol-2-yl)-2-oxochromene-4-carboxylate?
The canonical SMILES for methyl 7-[decyl(hexyl)amino]-3-(4,8-dimethylbenzo[e][1,3]benzoxazol-2-yl)-2-oxochromene-4-carboxylate is CCCCCCCCCCN(CCCCCC)c1ccc2c(C(=O)OC)c(-c3nc4c(o3)c(C)cc3ccc(C)cc34)c(=O)oc2c1.
What is the InChIKey of methyl 7-[decyl(hexyl)amino]-3-(4,8-dimethylbenzo[e][1,3]benzoxazol-2-yl)-2-oxochromene-4-carboxylate?
The InChIKey is ZOCRURXGFXHVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N2O5/c1-6-8-10-12-13-14-15-17-23-42(22-16-11-9-7-2)30-20-21-31-33(26-30)46-40(44)35(34(31)39(43)45-5)38-41-36-32-24-27(3)18-19-29(32)25-28(4)37(36)47-38/h18-21,24-26H,6-17,22-23H2,1-5H3.
What are the key properties of methyl 7-[decyl(hexyl)amino]-3-(4,8-dimethylbenzo[e][1,3]benzoxazol-2-yl)-2-oxochromene-4-carboxylate?
methyl 7-[decyl(hexyl)amino]-3-(4,8-dimethylbenzo[e][1,3]benzoxazol-2-yl)-2-oxochromene-4-carboxylate has a molecular weight of 638.85 g/mol, XLogP of 10.69, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[decyl(hexyl)amino]-3-(4,8-dimethylbenzo[e][1,3]benzoxazol-2-yl)-2-oxochromene-4-carboxylate is sourced from PubChem (CID 58927021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).