2-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)ethyl 7-methoxy-2-oxochromene-3-carboxylate

C25H35NO10 — CID 12073682

IUPAC2-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)ethyl 7-methoxy-2-oxochromene-3-carboxylate
SMILESCOc1ccc2cc(C(=O)OCCN3CCOCCOCCOCCOCCOCC3)c(=O)oc2c1
InChIInChI=1S/C25H35NO10/c1-29-21-3-2-20-18-22(25(28)36-23(20)19-21)24(27)35-9-6-26-4-7-30-10-12-32-14-16-34-17-15-33-13-11-31-8-5-26/h2-3,18-19H,4-17H2,1H3
InChIKeyYUYGXCZKUGDYNH-UHFFFAOYSA-N
MW509.55 g/mol
LogP1.36
Rot. Bonds5

About 2-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)ethyl 7-methoxy-2-oxochromene-3-carboxylate

2-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)ethyl 7-methoxy-2-oxochromene-3-carboxylate (PubChem CID 12073682) has the molecular formula C25H35NO10 and a molecular weight of 509.55 g/mol. Its IUPAC name is 2-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)ethyl 7-methoxy-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name2-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)ethyl 7-methoxy-2-oxochromene-3-carboxylate
PubChem CID12073682
Molecular FormulaC25H35NO10
Molecular Weight509.55 g/mol
Exact Mass509.23
IUPAC Name2-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)ethyl 7-methoxy-2-oxochromene-3-carboxylate
SMILESCOc1ccc2cc(C(=O)OCCN3CCOCCOCCOCCOCCOCC3)c(=O)oc2c1
InChIInChI=1S/C25H35NO10/c1-29-21-3-2-20-18-22(25(28)36-23(20)19-21)24(27)35-9-6-26-4-7-30-10-12-32-14-16-34-17-15-33-13-11-31-8-5-26/h2-3,18-19H,4-17H2,1H3
InChIKeyYUYGXCZKUGDYNH-UHFFFAOYSA-N
XLogP1.36
TPSA115.13 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.55
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl 7-methoxy-2-oxochromene-3-carboxylate
CID 11651849
2-morpholin-4-ylethyl 4-methoxybenzoate
CID 739087
2-morpholin-4-ylethyl 4-methoxybenzoate;hydrochloride
CID 2836400
prop-2-ynyl 7-methoxy-2-oxochromene-3-carboxylate
CID 170900330
2-morpholin-4-ylethyl 3,5-dimethoxybenzoate
CID 50896866
2-morpholin-4-ylethyl 5-bromo-1-methyl-2-oxopyridine-3-carboxylate
CID 68605488
7-methoxy-3-(piperazine-1-carbonyl)chromen-2-one
CID 39161891
4-[2-[(2-methyl-1-benzofuran-6-yl)oxy]ethyl]morpholine
CID 143026753
4-hydroxy-3,5-dimethyl-6-[6-(2-morpholin-4-ylethoxy)-1-benzofuran-2-yl]pyran-2-one
CID 54738935
7-methoxy-3-prop-1-en-2-ylchromen-2-one
CID 24787160
ethyl 3-(7-methoxy-2-oxochromen-3-yl)-3-oxopropanoate
CID 91733252
2-piperidin-1-ylethyl 2,4-dimethoxybenzoate
CID 838965

Frequently Asked Questions

What is the IUPAC name of 2-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)ethyl 7-methoxy-2-oxochromene-3-carboxylate?
The IUPAC name of 2-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)ethyl 7-methoxy-2-oxochromene-3-carboxylate (CID 12073682) is 2-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)ethyl 7-methoxy-2-oxochromene-3-carboxylate.
What is the SMILES notation for 2-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)ethyl 7-methoxy-2-oxochromene-3-carboxylate?
The canonical SMILES for 2-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)ethyl 7-methoxy-2-oxochromene-3-carboxylate is COc1ccc2cc(C(=O)OCCN3CCOCCOCCOCCOCCOCC3)c(=O)oc2c1.
What is the InChIKey of 2-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)ethyl 7-methoxy-2-oxochromene-3-carboxylate?
The InChIKey is YUYGXCZKUGDYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO10/c1-29-21-3-2-20-18-22(25(28)36-23(20)19-21)24(27)35-9-6-26-4-7-30-10-12-32-14-16-34-17-15-33-13-11-31-8-5-26/h2-3,18-19H,4-17H2,1H3.
What are the key properties of 2-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)ethyl 7-methoxy-2-oxochromene-3-carboxylate?
2-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)ethyl 7-methoxy-2-oxochromene-3-carboxylate has a molecular weight of 509.55 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)ethyl 7-methoxy-2-oxochromene-3-carboxylate is sourced from PubChem (CID 12073682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).