ethyl 3-(2-benzyl-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-8-yl)butanoate

C25H27NO5 — CID 10025186

IUPACethyl 3-(2-benzyl-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-8-yl)butanoate
SMILESCCOC(=O)CC(C)c1cc(O)c2c3c(c(=O)oc2c1)CCN(Cc1ccccc1)C3
InChIInChI=1S/C25H27NO5/c1-3-30-23(28)11-16(2)18-12-21(27)24-20-15-26(14-17-7-5-4-6-8-17)10-9-19(20)25(29)31-22(24)13-18/h4-8,12-13,16,27H,3,9-11,14-15H2,1-2H3
InChIKeyYEIUBIGZDBQKGT-UHFFFAOYSA-N
MW421.49 g/mol
LogP4.11
Rot. Bonds6

About ethyl 3-(2-benzyl-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-8-yl)butanoate

ethyl 3-(2-benzyl-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-8-yl)butanoate (PubChem CID 10025186) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is ethyl 3-(2-benzyl-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-8-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-(2-benzyl-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-8-yl)butanoate
PubChem CID10025186
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Nameethyl 3-(2-benzyl-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-8-yl)butanoate
SMILESCCOC(=O)CC(C)c1cc(O)c2c3c(c(=O)oc2c1)CCN(Cc1ccccc1)C3
InChIInChI=1S/C25H27NO5/c1-3-30-23(28)11-16(2)18-12-21(27)24-20-15-26(14-17-7-5-4-6-8-17)10-9-19(20)25(29)31-22(24)13-18/h4-8,12-13,16,27H,3,9-11,14-15H2,1-2H3
InChIKeyYEIUBIGZDBQKGT-UHFFFAOYSA-N
XLogP4.11
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-(2-benzyl-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-8-yl)butanoate with MolForge

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Launch Full Analysis

Related Compounds

propyl 3-(2-benzyl-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-8-yl)butanoate
CID 11812138
3-(2-benzyl-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-8-yl)butanoic acid
CID 11003733
2-benzyl-10-hydroxy-8-[5-(4-methylphenyl)pentan-2-yl]-3,4-dihydro-1H-chromeno[4,3-c]pyridin-5-one;hydrochloride
CID 21438576
3-benzyl-8-hydroxy-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one
CID 13381781
2-[8-[5-(4-fluorophenyl)pentan-2-yl]-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]-N-methylacetamide
CID 14983498
ethyl 2-(1-benzyl-5-methyl-3,6-dihydro-2H-pyridin-4-yl)acetate
CID 10707422
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
ethyl 2-(1-benzylpiperidin-4-ylidene)acetate;hydrochloride
CID 13349685
ethyl 2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)acetate
CID 13349686
ethyl 6-benzyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4500489
ethyl 6-benzyl-2-[(5-methylfuran-2-yl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 23972810
ethyl 6-benzyl-2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 135598318

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-benzyl-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-8-yl)butanoate?
The IUPAC name of ethyl 3-(2-benzyl-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-8-yl)butanoate (CID 10025186) is ethyl 3-(2-benzyl-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-8-yl)butanoate.
What is the SMILES notation for ethyl 3-(2-benzyl-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-8-yl)butanoate?
The canonical SMILES for ethyl 3-(2-benzyl-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-8-yl)butanoate is CCOC(=O)CC(C)c1cc(O)c2c3c(c(=O)oc2c1)CCN(Cc1ccccc1)C3.
What is the InChIKey of ethyl 3-(2-benzyl-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-8-yl)butanoate?
The InChIKey is YEIUBIGZDBQKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5/c1-3-30-23(28)11-16(2)18-12-21(27)24-20-15-26(14-17-7-5-4-6-8-17)10-9-19(20)25(29)31-22(24)13-18/h4-8,12-13,16,27H,3,9-11,14-15H2,1-2H3.
What are the key properties of ethyl 3-(2-benzyl-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-8-yl)butanoate?
ethyl 3-(2-benzyl-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-8-yl)butanoate has a molecular weight of 421.49 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-benzyl-10-hydroxy-5-oxo-3,4-dihydro-1H-chromeno[4,3-c]pyridin-8-yl)butanoate is sourced from PubChem (CID 10025186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).