1-[4-[[4-ethynyl-3-(4-methylidenecycloheptyl)phenyl]methyl]cyclohexyl]-1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-4-phenylbutan-2-one

C45H50O — CID 162484832

IUPAC1-[4-[[4-ethynyl-3-(4-methylidenecycloheptyl)phenyl]methyl]cyclohexyl]-1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-4-phenylbutan-2-one
SMILESC#Cc1ccc(CC2CCC(C(C(=O)CCc3ccccc3)c3ccc(C4=CC(C)C=C4)cc3)CC2)cc1C1CCCC(=C)CC1
InChIInChI=1S/C45H50O/c1-4-37-21-17-36(31-43(37)39-12-8-9-32(2)13-19-39)30-35-15-22-40(23-16-35)45(44(46)28-18-34-10-6-5-7-11-34)41-26-24-38(25-27-41)42-20-14-33(3)29-42/h1,5-7,10-11,14,17,20-21,24-27,29,31,33,35,39-40,45H,2,8-9,12-13,15-16,18-19,22-23,28,30H2,3H3
InChIKeyVVMHESQHEIZKKE-UHFFFAOYSA-N
MW606.89 g/mol
LogP11.20
Rot. Bonds10

About 1-[4-[[4-ethynyl-3-(4-methylidenecycloheptyl)phenyl]methyl]cyclohexyl]-1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-4-phenylbutan-2-one

1-[4-[[4-ethynyl-3-(4-methylidenecycloheptyl)phenyl]methyl]cyclohexyl]-1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-4-phenylbutan-2-one (PubChem CID 162484832) has the molecular formula C45H50O and a molecular weight of 606.89 g/mol. Its IUPAC name is 1-[4-[[4-ethynyl-3-(4-methylidenecycloheptyl)phenyl]methyl]cyclohexyl]-1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-4-phenylbutan-2-one.

Molecular Properties

Compound Name1-[4-[[4-ethynyl-3-(4-methylidenecycloheptyl)phenyl]methyl]cyclohexyl]-1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-4-phenylbutan-2-one
PubChem CID162484832
Molecular FormulaC45H50O
Molecular Weight606.89 g/mol
Exact Mass606.39
IUPAC Name1-[4-[[4-ethynyl-3-(4-methylidenecycloheptyl)phenyl]methyl]cyclohexyl]-1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-4-phenylbutan-2-one
SMILESC#Cc1ccc(CC2CCC(C(C(=O)CCc3ccccc3)c3ccc(C4=CC(C)C=C4)cc3)CC2)cc1C1CCCC(=C)CC1
InChIInChI=1S/C45H50O/c1-4-37-21-17-36(31-43(37)39-12-8-9-32(2)13-19-39)30-35-15-22-40(23-16-35)45(44(46)28-18-34-10-6-5-7-11-34)41-26-24-38(25-27-41)42-20-14-33(3)29-42/h1,5-7,10-11,14,17,20-21,24-27,29,31,33,35,39-40,45H,2,8-9,12-13,15-16,18-19,22-23,28,30H2,3H3
InChIKeyVVMHESQHEIZKKE-UHFFFAOYSA-N
XLogP11.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.89
LogP ≤ 511.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-ethynyl-3-(4-methylidenecycloheptyl)phenyl]methyl]cyclohexyl]-1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-4-phenylbutan-2-one?
The IUPAC name of 1-[4-[[4-ethynyl-3-(4-methylidenecycloheptyl)phenyl]methyl]cyclohexyl]-1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-4-phenylbutan-2-one (CID 162484832) is 1-[4-[[4-ethynyl-3-(4-methylidenecycloheptyl)phenyl]methyl]cyclohexyl]-1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-4-phenylbutan-2-one.
What is the SMILES notation for 1-[4-[[4-ethynyl-3-(4-methylidenecycloheptyl)phenyl]methyl]cyclohexyl]-1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-4-phenylbutan-2-one?
The canonical SMILES for 1-[4-[[4-ethynyl-3-(4-methylidenecycloheptyl)phenyl]methyl]cyclohexyl]-1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-4-phenylbutan-2-one is C#Cc1ccc(CC2CCC(C(C(=O)CCc3ccccc3)c3ccc(C4=CC(C)C=C4)cc3)CC2)cc1C1CCCC(=C)CC1.
What is the InChIKey of 1-[4-[[4-ethynyl-3-(4-methylidenecycloheptyl)phenyl]methyl]cyclohexyl]-1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-4-phenylbutan-2-one?
The InChIKey is VVMHESQHEIZKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50O/c1-4-37-21-17-36(31-43(37)39-12-8-9-32(2)13-19-39)30-35-15-22-40(23-16-35)45(44(46)28-18-34-10-6-5-7-11-34)41-26-24-38(25-27-41)42-20-14-33(3)29-42/h1,5-7,10-11,14,17,20-21,24-27,29,31,33,35,39-40,45H,2,8-9,12-13,15-16,18-19,22-23,28,30H2,3H3.
What are the key properties of 1-[4-[[4-ethynyl-3-(4-methylidenecycloheptyl)phenyl]methyl]cyclohexyl]-1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-4-phenylbutan-2-one?
1-[4-[[4-ethynyl-3-(4-methylidenecycloheptyl)phenyl]methyl]cyclohexyl]-1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-4-phenylbutan-2-one has a molecular weight of 606.89 g/mol, XLogP of 11.20, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-ethynyl-3-(4-methylidenecycloheptyl)phenyl]methyl]cyclohexyl]-1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-4-phenylbutan-2-one is sourced from PubChem (CID 162484832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).