(4-fluorophenyl) 8-methoxy-2-oxochromene-3-carboxylate

C17H11FO5 — CID 1264861

IUPAC(4-fluorophenyl) 8-methoxy-2-oxochromene-3-carboxylate
SMILESCOc1cccc2cc(C(=O)Oc3ccc(F)cc3)c(=O)oc12
InChIInChI=1S/C17H11FO5/c1-21-14-4-2-3-10-9-13(17(20)23-15(10)14)16(19)22-12-7-5-11(18)6-8-12/h2-9H,1H3
InChIKeyRRXKJJCCCDDVEQ-UHFFFAOYSA-N
MW314.27 g/mol
LogP3.16
Rot. Bonds3

About (4-fluorophenyl) 8-methoxy-2-oxochromene-3-carboxylate

(4-fluorophenyl) 8-methoxy-2-oxochromene-3-carboxylate (PubChem CID 1264861) has the molecular formula C17H11FO5 and a molecular weight of 314.27 g/mol. Its IUPAC name is (4-fluorophenyl) 8-methoxy-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl) 8-methoxy-2-oxochromene-3-carboxylate
PubChem CID1264861
Molecular FormulaC17H11FO5
Molecular Weight314.27 g/mol
Exact Mass314.06
IUPAC Name(4-fluorophenyl) 8-methoxy-2-oxochromene-3-carboxylate
SMILESCOc1cccc2cc(C(=O)Oc3ccc(F)cc3)c(=O)oc12
InChIInChI=1S/C17H11FO5/c1-21-14-4-2-3-10-9-13(17(20)23-15(10)14)16(19)22-12-7-5-11(18)6-8-12/h2-9H,1H3
InChIKeyRRXKJJCCCDDVEQ-UHFFFAOYSA-N
XLogP3.16
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-fluorophenyl) 8-methoxy-2-oxochromene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(4-fluorophenyl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide
CID 26795926
N-(2-fluorophenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 749756
N,N-diethyl-8-methoxy-2-oxochromene-3-carboxamide
CID 807442
8-methoxy-2-oxochromene-3-carboxamide;methylthiourea
CID 21235892
3-(azetidine-1-carbonyl)-8-methoxychromen-2-one
CID 2443516
3-[(E)-3-[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]prop-2-enoyl]-8-methoxychromen-2-one
CID 71450515
3-(4-butoxybenzoyl)-8-methoxychromen-2-one
CID 53353118
phenyl 7-hydroxy-6-methoxy-2-oxochromene-3-carboxylate
CID 129041798
3-(azocane-1-carbonyl)-8-methoxychromen-2-one
CID 6471057
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 8-methoxy-2-oxochromene-3-carboxylate
CID 2146262
methyl 8-hydroxy-2-oxochromene-3-carboxylate
CID 121222040
N-(2,6-diethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 7470756

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 8-methoxy-2-oxochromene-3-carboxylate?
The IUPAC name of (4-fluorophenyl) 8-methoxy-2-oxochromene-3-carboxylate (CID 1264861) is (4-fluorophenyl) 8-methoxy-2-oxochromene-3-carboxylate.
What is the SMILES notation for (4-fluorophenyl) 8-methoxy-2-oxochromene-3-carboxylate?
The canonical SMILES for (4-fluorophenyl) 8-methoxy-2-oxochromene-3-carboxylate is COc1cccc2cc(C(=O)Oc3ccc(F)cc3)c(=O)oc12.
What is the InChIKey of (4-fluorophenyl) 8-methoxy-2-oxochromene-3-carboxylate?
The InChIKey is RRXKJJCCCDDVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FO5/c1-21-14-4-2-3-10-9-13(17(20)23-15(10)14)16(19)22-12-7-5-11(18)6-8-12/h2-9H,1H3.
What are the key properties of (4-fluorophenyl) 8-methoxy-2-oxochromene-3-carboxylate?
(4-fluorophenyl) 8-methoxy-2-oxochromene-3-carboxylate has a molecular weight of 314.27 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 8-methoxy-2-oxochromene-3-carboxylate is sourced from PubChem (CID 1264861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).