8-bromo-3-methylbenzo[c]chromen-6-one;1-ethynylcyclobutan-1-ol;8-[2-(1-hydroxycyclobutyl)ethynyl]-3-methylbenzo[c]chromen-6-one;3-hydroxy-8-[2-(1-hydroxycyclobutyl)ethynyl]benzo[c]chromen-6-one

C59H47BrO10 — CID 167638745

IUPAC8-bromo-3-methylbenzo[c]chromen-6-one;1-ethynylcyclobutan-1-ol;8-[2-(1-hydroxycyclobutyl)ethynyl]-3-methylbenzo[c]chromen-6-one;3-hydroxy-8-[2-(1-hydroxycyclobutyl)ethynyl]benzo[c]chromen-6-one
SMILESC#CC1(O)CCC1.Cc1ccc2c(c1)oc(=O)c1cc(Br)ccc12.Cc1ccc2c(c1)oc(=O)c1cc(C#CC3(O)CCC3)ccc12.O=c1oc2cc(O)ccc2c2ccc(C#CC3(O)CCC3)cc12
InChIInChI=1S/C20H16O3.C19H14O4.C14H9BrO2.C6H8O/c1-13-3-5-16-15-6-4-14(7-10-20(22)8-2-9-20)12-17(15)19(21)23-18(16)11-13;20-13-3-5-15-14-4-2-12(6-9-19(22)7-1-8-19)10-16(14)18(21)23-17(15)11-13;1-8-2-4-11-10-5-3-9(15)7-12(10)14(16)17-13(11)6-8;1-2-6(7)4-3-5-6/h3-6,11-12,22H,2,8-9H2,1H3;2-5,10-11,20,22H,1,7-8H2;2-7H,1H3;1,7H,3-5H2
InChIKeyOVZYKFXAPNYXFT-UHFFFAOYSA-N
MW995.92 g/mol
LogP10.99
Rot. Bonds

About 8-bromo-3-methylbenzo[c]chromen-6-one;1-ethynylcyclobutan-1-ol;8-[2-(1-hydroxycyclobutyl)ethynyl]-3-methylbenzo[c]chromen-6-one;3-hydroxy-8-[2-(1-hydroxycyclobutyl)ethynyl]benzo[c]chromen-6-one

8-bromo-3-methylbenzo[c]chromen-6-one;1-ethynylcyclobutan-1-ol;8-[2-(1-hydroxycyclobutyl)ethynyl]-3-methylbenzo[c]chromen-6-one;3-hydroxy-8-[2-(1-hydroxycyclobutyl)ethynyl]benzo[c]chromen-6-one (PubChem CID 167638745) has the molecular formula C59H47BrO10 and a molecular weight of 995.92 g/mol. Its IUPAC name is 8-bromo-3-methylbenzo[c]chromen-6-one;1-ethynylcyclobutan-1-ol;8-[2-(1-hydroxycyclobutyl)ethynyl]-3-methylbenzo[c]chromen-6-one;3-hydroxy-8-[2-(1-hydroxycyclobutyl)ethynyl]benzo[c]chromen-6-one.

Molecular Properties

Compound Name8-bromo-3-methylbenzo[c]chromen-6-one;1-ethynylcyclobutan-1-ol;8-[2-(1-hydroxycyclobutyl)ethynyl]-3-methylbenzo[c]chromen-6-one;3-hydroxy-8-[2-(1-hydroxycyclobutyl)ethynyl]benzo[c]chromen-6-one
PubChem CID167638745
Molecular FormulaC59H47BrO10
Molecular Weight995.92 g/mol
Exact Mass994.24
IUPAC Name8-bromo-3-methylbenzo[c]chromen-6-one;1-ethynylcyclobutan-1-ol;8-[2-(1-hydroxycyclobutyl)ethynyl]-3-methylbenzo[c]chromen-6-one;3-hydroxy-8-[2-(1-hydroxycyclobutyl)ethynyl]benzo[c]chromen-6-one
SMILESC#CC1(O)CCC1.Cc1ccc2c(c1)oc(=O)c1cc(Br)ccc12.Cc1ccc2c(c1)oc(=O)c1cc(C#CC3(O)CCC3)ccc12.O=c1oc2cc(O)ccc2c2ccc(C#CC3(O)CCC3)cc12
InChIInChI=1S/C20H16O3.C19H14O4.C14H9BrO2.C6H8O/c1-13-3-5-16-15-6-4-14(7-10-20(22)8-2-9-20)12-17(15)19(21)23-18(16)11-13;20-13-3-5-15-14-4-2-12(6-9-19(22)7-1-8-19)10-16(14)18(21)23-17(15)11-13;1-8-2-4-11-10-5-3-9(15)7-12(10)14(16)17-13(11)6-8;1-2-6(7)4-3-5-6/h3-6,11-12,22H,2,8-9H2,1H3;2-5,10-11,20,22H,1,7-8H2;2-7H,1H3;1,7H,3-5H2
InChIKeyOVZYKFXAPNYXFT-UHFFFAOYSA-N
XLogP10.99
TPSA171.55 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.92
LogP ≤ 510.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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 8-bromo-3-methylbenzo[c]chromen-6-one;1-ethynylcyclobutan-1-ol;8-[2-(1-hydroxycyclobutyl)ethynyl]-3-methylbenzo[c]chromen-6-one;3-hydroxy-8-[2-(1-hydroxycyclobutyl)ethynyl]benzo[c]chromen-6-one with MolForge

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Related Compounds

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CID 167589114

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-methylbenzo[c]chromen-6-one;1-ethynylcyclobutan-1-ol;8-[2-(1-hydroxycyclobutyl)ethynyl]-3-methylbenzo[c]chromen-6-one;3-hydroxy-8-[2-(1-hydroxycyclobutyl)ethynyl]benzo[c]chromen-6-one?
The IUPAC name of 8-bromo-3-methylbenzo[c]chromen-6-one;1-ethynylcyclobutan-1-ol;8-[2-(1-hydroxycyclobutyl)ethynyl]-3-methylbenzo[c]chromen-6-one;3-hydroxy-8-[2-(1-hydroxycyclobutyl)ethynyl]benzo[c]chromen-6-one (CID 167638745) is 8-bromo-3-methylbenzo[c]chromen-6-one;1-ethynylcyclobutan-1-ol;8-[2-(1-hydroxycyclobutyl)ethynyl]-3-methylbenzo[c]chromen-6-one;3-hydroxy-8-[2-(1-hydroxycyclobutyl)ethynyl]benzo[c]chromen-6-one.
What is the SMILES notation for 8-bromo-3-methylbenzo[c]chromen-6-one;1-ethynylcyclobutan-1-ol;8-[2-(1-hydroxycyclobutyl)ethynyl]-3-methylbenzo[c]chromen-6-one;3-hydroxy-8-[2-(1-hydroxycyclobutyl)ethynyl]benzo[c]chromen-6-one?
The canonical SMILES for 8-bromo-3-methylbenzo[c]chromen-6-one;1-ethynylcyclobutan-1-ol;8-[2-(1-hydroxycyclobutyl)ethynyl]-3-methylbenzo[c]chromen-6-one;3-hydroxy-8-[2-(1-hydroxycyclobutyl)ethynyl]benzo[c]chromen-6-one is C#CC1(O)CCC1.Cc1ccc2c(c1)oc(=O)c1cc(Br)ccc12.Cc1ccc2c(c1)oc(=O)c1cc(C#CC3(O)CCC3)ccc12.O=c1oc2cc(O)ccc2c2ccc(C#CC3(O)CCC3)cc12.
What is the InChIKey of 8-bromo-3-methylbenzo[c]chromen-6-one;1-ethynylcyclobutan-1-ol;8-[2-(1-hydroxycyclobutyl)ethynyl]-3-methylbenzo[c]chromen-6-one;3-hydroxy-8-[2-(1-hydroxycyclobutyl)ethynyl]benzo[c]chromen-6-one?
The InChIKey is OVZYKFXAPNYXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O3.C19H14O4.C14H9BrO2.C6H8O/c1-13-3-5-16-15-6-4-14(7-10-20(22)8-2-9-20)12-17(15)19(21)23-18(16)11-13;20-13-3-5-15-14-4-2-12(6-9-19(22)7-1-8-19)10-16(14)18(21)23-17(15)11-13;1-8-2-4-11-10-5-3-9(15)7-12(10)14(16)17-13(11)6-8;1-2-6(7)4-3-5-6/h3-6,11-12,22H,2,8-9H2,1H3;2-5,10-11,20,22H,1,7-8H2;2-7H,1H3;1,7H,3-5H2.
What are the key properties of 8-bromo-3-methylbenzo[c]chromen-6-one;1-ethynylcyclobutan-1-ol;8-[2-(1-hydroxycyclobutyl)ethynyl]-3-methylbenzo[c]chromen-6-one;3-hydroxy-8-[2-(1-hydroxycyclobutyl)ethynyl]benzo[c]chromen-6-one?
8-bromo-3-methylbenzo[c]chromen-6-one;1-ethynylcyclobutan-1-ol;8-[2-(1-hydroxycyclobutyl)ethynyl]-3-methylbenzo[c]chromen-6-one;3-hydroxy-8-[2-(1-hydroxycyclobutyl)ethynyl]benzo[c]chromen-6-one has a molecular weight of 995.92 g/mol, XLogP of 10.99, 0 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-methylbenzo[c]chromen-6-one;1-ethynylcyclobutan-1-ol;8-[2-(1-hydroxycyclobutyl)ethynyl]-3-methylbenzo[c]chromen-6-one;3-hydroxy-8-[2-(1-hydroxycyclobutyl)ethynyl]benzo[c]chromen-6-one is sourced from PubChem (CID 167638745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).