[4-[[2-benzoyl-9-[[4-(1-hydroxycyclohexanecarbonyl)phenyl]methyl]fluoren-9-yl]methyl]-6-methylcyclohexa-2,4-dien-1-yl]-(1-hydroxycyclohexyl)methanone

C49H50O5 — CID 155365035

IUPAC[4-[[2-benzoyl-9-[[4-(1-hydroxycyclohexanecarbonyl)phenyl]methyl]fluoren-9-yl]methyl]-6-methylcyclohexa-2,4-dien-1-yl]-(1-hydroxycyclohexyl)methanone
SMILESCC1C=C(CC2(Cc3ccc(C(=O)C4(O)CCCCC4)cc3)c3ccccc3-c3ccc(C(=O)c4ccccc4)cc32)C=CC1C(=O)C1(O)CCCCC1
InChIInChI=1S/C49H50O5/c1-33-29-35(19-23-39(33)46(52)49(54)27-11-4-12-28-49)32-47(31-34-17-20-37(21-18-34)45(51)48(53)25-9-3-10-26-48)42-16-8-7-15-40(42)41-24-22-38(30-43(41)47)44(50)36-13-5-2-6-14-36/h2,5-8,13-24,29-30,33,39,53-54H,3-4,9-12,25-28,31-32H2,1H3
InChIKeyJCWQPCHVQUHKEF-UHFFFAOYSA-N
MW718.93 g/mol
LogP9.71
Rot. Bonds10

About [4-[[2-benzoyl-9-[[4-(1-hydroxycyclohexanecarbonyl)phenyl]methyl]fluoren-9-yl]methyl]-6-methylcyclohexa-2,4-dien-1-yl]-(1-hydroxycyclohexyl)methanone

[4-[[2-benzoyl-9-[[4-(1-hydroxycyclohexanecarbonyl)phenyl]methyl]fluoren-9-yl]methyl]-6-methylcyclohexa-2,4-dien-1-yl]-(1-hydroxycyclohexyl)methanone (PubChem CID 155365035) has the molecular formula C49H50O5 and a molecular weight of 718.93 g/mol. Its IUPAC name is [4-[[2-benzoyl-9-[[4-(1-hydroxycyclohexanecarbonyl)phenyl]methyl]fluoren-9-yl]methyl]-6-methylcyclohexa-2,4-dien-1-yl]-(1-hydroxycyclohexyl)methanone.

Molecular Properties

Compound Name[4-[[2-benzoyl-9-[[4-(1-hydroxycyclohexanecarbonyl)phenyl]methyl]fluoren-9-yl]methyl]-6-methylcyclohexa-2,4-dien-1-yl]-(1-hydroxycyclohexyl)methanone
PubChem CID155365035
Molecular FormulaC49H50O5
Molecular Weight718.93 g/mol
Exact Mass718.37
IUPAC Name[4-[[2-benzoyl-9-[[4-(1-hydroxycyclohexanecarbonyl)phenyl]methyl]fluoren-9-yl]methyl]-6-methylcyclohexa-2,4-dien-1-yl]-(1-hydroxycyclohexyl)methanone
SMILESCC1C=C(CC2(Cc3ccc(C(=O)C4(O)CCCCC4)cc3)c3ccccc3-c3ccc(C(=O)c4ccccc4)cc32)C=CC1C(=O)C1(O)CCCCC1
InChIInChI=1S/C49H50O5/c1-33-29-35(19-23-39(33)46(52)49(54)27-11-4-12-28-49)32-47(31-34-17-20-37(21-18-34)45(51)48(53)25-9-3-10-26-48)42-16-8-7-15-40(42)41-24-22-38(30-43(41)47)44(50)36-13-5-2-6-14-36/h2,5-8,13-24,29-30,33,39,53-54H,3-4,9-12,25-28,31-32H2,1H3
InChIKeyJCWQPCHVQUHKEF-UHFFFAOYSA-N
XLogP9.71
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.93
LogP ≤ 59.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-[[2-benzoyl-9-[[4-(1-hydroxycyclohexanecarbonyl)phenyl]methyl]fluoren-9-yl]methyl]-6-methylcyclohexa-2,4-dien-1-yl]-(1-hydroxycyclohexyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-benzoyl-9-[[4-(1-hydroxycyclohexanecarbonyl)phenyl]methyl]fluoren-9-yl]methyl]-6-methylcyclohexa-2,4-dien-1-yl]-(1-hydroxycyclohexyl)methanone?
The IUPAC name of [4-[[2-benzoyl-9-[[4-(1-hydroxycyclohexanecarbonyl)phenyl]methyl]fluoren-9-yl]methyl]-6-methylcyclohexa-2,4-dien-1-yl]-(1-hydroxycyclohexyl)methanone (CID 155365035) is [4-[[2-benzoyl-9-[[4-(1-hydroxycyclohexanecarbonyl)phenyl]methyl]fluoren-9-yl]methyl]-6-methylcyclohexa-2,4-dien-1-yl]-(1-hydroxycyclohexyl)methanone.
What is the SMILES notation for [4-[[2-benzoyl-9-[[4-(1-hydroxycyclohexanecarbonyl)phenyl]methyl]fluoren-9-yl]methyl]-6-methylcyclohexa-2,4-dien-1-yl]-(1-hydroxycyclohexyl)methanone?
The canonical SMILES for [4-[[2-benzoyl-9-[[4-(1-hydroxycyclohexanecarbonyl)phenyl]methyl]fluoren-9-yl]methyl]-6-methylcyclohexa-2,4-dien-1-yl]-(1-hydroxycyclohexyl)methanone is CC1C=C(CC2(Cc3ccc(C(=O)C4(O)CCCCC4)cc3)c3ccccc3-c3ccc(C(=O)c4ccccc4)cc32)C=CC1C(=O)C1(O)CCCCC1.
What is the InChIKey of [4-[[2-benzoyl-9-[[4-(1-hydroxycyclohexanecarbonyl)phenyl]methyl]fluoren-9-yl]methyl]-6-methylcyclohexa-2,4-dien-1-yl]-(1-hydroxycyclohexyl)methanone?
The InChIKey is JCWQPCHVQUHKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H50O5/c1-33-29-35(19-23-39(33)46(52)49(54)27-11-4-12-28-49)32-47(31-34-17-20-37(21-18-34)45(51)48(53)25-9-3-10-26-48)42-16-8-7-15-40(42)41-24-22-38(30-43(41)47)44(50)36-13-5-2-6-14-36/h2,5-8,13-24,29-30,33,39,53-54H,3-4,9-12,25-28,31-32H2,1H3.
What are the key properties of [4-[[2-benzoyl-9-[[4-(1-hydroxycyclohexanecarbonyl)phenyl]methyl]fluoren-9-yl]methyl]-6-methylcyclohexa-2,4-dien-1-yl]-(1-hydroxycyclohexyl)methanone?
[4-[[2-benzoyl-9-[[4-(1-hydroxycyclohexanecarbonyl)phenyl]methyl]fluoren-9-yl]methyl]-6-methylcyclohexa-2,4-dien-1-yl]-(1-hydroxycyclohexyl)methanone has a molecular weight of 718.93 g/mol, XLogP of 9.71, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-benzoyl-9-[[4-(1-hydroxycyclohexanecarbonyl)phenyl]methyl]fluoren-9-yl]methyl]-6-methylcyclohexa-2,4-dien-1-yl]-(1-hydroxycyclohexyl)methanone is sourced from PubChem (CID 155365035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).