benzyl 7-hydroxy-2-oxochromene-3-carboxylate

C17H12O5 — CID 101425420

IUPACbenzyl 7-hydroxy-2-oxochromene-3-carboxylate
SMILESO=C(OCc1ccccc1)c1cc2ccc(O)cc2oc1=O
InChIInChI=1S/C17H12O5/c18-13-7-6-12-8-14(17(20)22-15(12)9-13)16(19)21-10-11-4-2-1-3-5-11/h1-9,18H,10H2
InChIKeyXPPHYPLJKZHZFL-UHFFFAOYSA-N
MW296.28 g/mol
LogP2.86
Rot. Bonds3

About benzyl 7-hydroxy-2-oxochromene-3-carboxylate

benzyl 7-hydroxy-2-oxochromene-3-carboxylate (PubChem CID 101425420) has the molecular formula C17H12O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is benzyl 7-hydroxy-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Namebenzyl 7-hydroxy-2-oxochromene-3-carboxylate
PubChem CID101425420
Molecular FormulaC17H12O5
Molecular Weight296.28 g/mol
Exact Mass296.07
IUPAC Namebenzyl 7-hydroxy-2-oxochromene-3-carboxylate
SMILESO=C(OCc1ccccc1)c1cc2ccc(O)cc2oc1=O
InChIInChI=1S/C17H12O5/c18-13-7-6-12-8-14(17(20)22-15(12)9-13)16(19)21-10-11-4-2-1-3-5-11/h1-9,18H,10H2
InChIKeyXPPHYPLJKZHZFL-UHFFFAOYSA-N
XLogP2.86
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(7-hydroxy-2-oxochromen-3-yl)carbamate
CID 10733792
(4-chlorophenyl)methyl 2-oxochromene-3-carboxylate
CID 962039
(3-fluorophenyl)methyl 2-oxochromene-3-carboxylate
CID 1264340
(4-propan-2-ylphenyl)methyl 2-oxochromene-3-carboxylate
CID 8708014
3,3-bis(4-hydroxyphenyl)propyl 2-oxochromene-3-carboxylate
CID 144565309
3-(2-bromoacetyl)-7-hydroxychromen-2-one
CID 6157272
3-[3-(4-benzylpiperazin-1-yl)propanoyl]-7-hydroxychromen-2-one
CID 155543148
ethyl 6-chloro-2-oxo-7-phenylmethoxychromene-3-carboxylate
CID 46838320
5-hydroxy-2-phenylmethoxycarbonylbenzoic acid
CID 70424833
(2-amino-3-phenylpropyl) 2-oxochromene-3-carboxylate
CID 102057036
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 7785504
benzyl 6-methyl-2-oxopyran-3-carboxylate
CID 53355201

Frequently Asked Questions

What is the IUPAC name of benzyl 7-hydroxy-2-oxochromene-3-carboxylate?
The IUPAC name of benzyl 7-hydroxy-2-oxochromene-3-carboxylate (CID 101425420) is benzyl 7-hydroxy-2-oxochromene-3-carboxylate.
What is the SMILES notation for benzyl 7-hydroxy-2-oxochromene-3-carboxylate?
The canonical SMILES for benzyl 7-hydroxy-2-oxochromene-3-carboxylate is O=C(OCc1ccccc1)c1cc2ccc(O)cc2oc1=O.
What is the InChIKey of benzyl 7-hydroxy-2-oxochromene-3-carboxylate?
The InChIKey is XPPHYPLJKZHZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O5/c18-13-7-6-12-8-14(17(20)22-15(12)9-13)16(19)21-10-11-4-2-1-3-5-11/h1-9,18H,10H2.
What are the key properties of benzyl 7-hydroxy-2-oxochromene-3-carboxylate?
benzyl 7-hydroxy-2-oxochromene-3-carboxylate has a molecular weight of 296.28 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-hydroxy-2-oxochromene-3-carboxylate is sourced from PubChem (CID 101425420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).