1,10-difluoro-3-hydroxy-8-(3-hydroxyprop-1-ynyl)benzo[c]chromen-6-one

C16H8F2O4 — CID 164598502

IUPAC1,10-difluoro-3-hydroxy-8-(3-hydroxyprop-1-ynyl)benzo[c]chromen-6-one
SMILESO=c1oc2cc(O)cc(F)c2c2c(F)cc(C#CCO)cc12
InChIInChI=1S/C16H8F2O4/c17-11-5-8(2-1-3-19)4-10-14(11)15-12(18)6-9(20)7-13(15)22-16(10)21/h4-7,19-20H,3H2
InChIKeyMKBCSGPONNFLOT-UHFFFAOYSA-N
MW302.23 g/mol
LogP2.27
Rot. Bonds

About 1,10-difluoro-3-hydroxy-8-(3-hydroxyprop-1-ynyl)benzo[c]chromen-6-one

1,10-difluoro-3-hydroxy-8-(3-hydroxyprop-1-ynyl)benzo[c]chromen-6-one (PubChem CID 164598502) has the molecular formula C16H8F2O4 and a molecular weight of 302.23 g/mol. Its IUPAC name is 1,10-difluoro-3-hydroxy-8-(3-hydroxyprop-1-ynyl)benzo[c]chromen-6-one.

Molecular Properties

Compound Name1,10-difluoro-3-hydroxy-8-(3-hydroxyprop-1-ynyl)benzo[c]chromen-6-one
PubChem CID164598502
Molecular FormulaC16H8F2O4
Molecular Weight302.23 g/mol
Exact Mass302.04
IUPAC Name1,10-difluoro-3-hydroxy-8-(3-hydroxyprop-1-ynyl)benzo[c]chromen-6-one
SMILESO=c1oc2cc(O)cc(F)c2c2c(F)cc(C#CCO)cc12
InChIInChI=1S/C16H8F2O4/c17-11-5-8(2-1-3-19)4-10-14(11)15-12(18)6-9(20)7-13(15)22-16(10)21/h4-7,19-20H,3H2
InChIKeyMKBCSGPONNFLOT-UHFFFAOYSA-N
XLogP2.27
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1,10-difluoro-3-hydroxy-8-(3-hydroxyprop-1-ynyl)benzo[c]chromen-6-one 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

1,10-difluoro-3-hydroxy-8-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]benzo[c]chromen-6-one
CID 164598380
8-(3-ethyl-1-bicyclo[1.1.1]pentanyl)-1,10-difluoro-3-hydroxybenzo[c]chromen-6-one
CID 167703803
2,6-difluoro-4-(3-hydroxyprop-1-ynyl)phenol
CID 169484963
1,10-difluoro-3-hydroxy-8-(oxan-4-yloxy)benzo[c]chromen-6-one
CID 164598272
3,5-difluoro-4-(3-hydroxyprop-1-ynyl)phenol
CID 163323399
3-hydroxy-9-(3-hydroxyprop-1-ynyl)-8-methylbenzo[c]chromen-6-one
CID 167569200
N-[3-(3-hydroxy-6-oxobenzo[c]chromen-8-yl)prop-2-ynyl]acetamide
CID 170381140
1-fluoro-3-hydroxy-8-[(3S)-oxolan-3-yl]oxybenzo[c]chromen-6-one
CID 164598513
9-fluoro-8-(1-fluoroethyl)-3-hydroxybenzo[c]chromen-6-one
CID 167675940
7-hydroxy-3,4-bis(hydroxymethyl)chromen-2-one
CID 58676736
3-(3-fluoro-4-nitrophenyl)prop-2-yn-1-ol
CID 169485314
2-fluoro-4-hydroxy-N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]benzamide
CID 107677282

Frequently Asked Questions

What is the IUPAC name of 1,10-difluoro-3-hydroxy-8-(3-hydroxyprop-1-ynyl)benzo[c]chromen-6-one?
The IUPAC name of 1,10-difluoro-3-hydroxy-8-(3-hydroxyprop-1-ynyl)benzo[c]chromen-6-one (CID 164598502) is 1,10-difluoro-3-hydroxy-8-(3-hydroxyprop-1-ynyl)benzo[c]chromen-6-one.
What is the SMILES notation for 1,10-difluoro-3-hydroxy-8-(3-hydroxyprop-1-ynyl)benzo[c]chromen-6-one?
The canonical SMILES for 1,10-difluoro-3-hydroxy-8-(3-hydroxyprop-1-ynyl)benzo[c]chromen-6-one is O=c1oc2cc(O)cc(F)c2c2c(F)cc(C#CCO)cc12.
What is the InChIKey of 1,10-difluoro-3-hydroxy-8-(3-hydroxyprop-1-ynyl)benzo[c]chromen-6-one?
The InChIKey is MKBCSGPONNFLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F2O4/c17-11-5-8(2-1-3-19)4-10-14(11)15-12(18)6-9(20)7-13(15)22-16(10)21/h4-7,19-20H,3H2.
What are the key properties of 1,10-difluoro-3-hydroxy-8-(3-hydroxyprop-1-ynyl)benzo[c]chromen-6-one?
1,10-difluoro-3-hydroxy-8-(3-hydroxyprop-1-ynyl)benzo[c]chromen-6-one has a molecular weight of 302.23 g/mol, XLogP of 2.27, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-difluoro-3-hydroxy-8-(3-hydroxyprop-1-ynyl)benzo[c]chromen-6-one is sourced from PubChem (CID 164598502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).