1-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-4-[7-methyl-5-methylidene-4-[(4-nonan-4-ylphenyl)methyl]cyclohepta-1,3,6-trien-1-yl]but-3-en-2-one

C41H52O — CID 123496107

IUPAC1-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-4-[7-methyl-5-methylidene-4-[(4-nonan-4-ylphenyl)methyl]cyclohepta-1,3,6-trien-1-yl]but-3-en-2-one
SMILESC=C1C=C(C)C(C=CC(=O)CC2CCC(C)(C)c3ccccc32)=CC=C1Cc1ccc(C(CCC)CCCCC)cc1
InChIInChI=1S/C41H52O/c1-7-9-10-14-34(13-8-2)35-19-17-32(18-20-35)28-36-22-21-33(30(3)27-31(36)4)23-24-38(42)29-37-25-26-41(5,6)40-16-12-11-15-39(37)40/h11-12,15-24,27,34,37H,4,7-10,13-14,25-26,28-29H2,1-3,5-6H3
InChIKeyWYYFSNFWSYMEFH-UHFFFAOYSA-N
MW560.87 g/mol
LogP11.43
Rot. Bonds13

About 1-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-4-[7-methyl-5-methylidene-4-[(4-nonan-4-ylphenyl)methyl]cyclohepta-1,3,6-trien-1-yl]but-3-en-2-one

1-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-4-[7-methyl-5-methylidene-4-[(4-nonan-4-ylphenyl)methyl]cyclohepta-1,3,6-trien-1-yl]but-3-en-2-one (PubChem CID 123496107) has the molecular formula C41H52O and a molecular weight of 560.87 g/mol. Its IUPAC name is 1-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-4-[7-methyl-5-methylidene-4-[(4-nonan-4-ylphenyl)methyl]cyclohepta-1,3,6-trien-1-yl]but-3-en-2-one.

Molecular Properties

Compound Name1-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-4-[7-methyl-5-methylidene-4-[(4-nonan-4-ylphenyl)methyl]cyclohepta-1,3,6-trien-1-yl]but-3-en-2-one
PubChem CID123496107
Molecular FormulaC41H52O
Molecular Weight560.87 g/mol
Exact Mass560.40
IUPAC Name1-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-4-[7-methyl-5-methylidene-4-[(4-nonan-4-ylphenyl)methyl]cyclohepta-1,3,6-trien-1-yl]but-3-en-2-one
SMILESC=C1C=C(C)C(C=CC(=O)CC2CCC(C)(C)c3ccccc32)=CC=C1Cc1ccc(C(CCC)CCCCC)cc1
InChIInChI=1S/C41H52O/c1-7-9-10-14-34(13-8-2)35-19-17-32(18-20-35)28-36-22-21-33(30(3)27-31(36)4)23-24-38(42)29-37-25-26-41(5,6)40-16-12-11-15-39(37)40/h11-12,15-24,27,34,37H,4,7-10,13-14,25-26,28-29H2,1-3,5-6H3
InChIKeyWYYFSNFWSYMEFH-UHFFFAOYSA-N
XLogP11.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.87
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-4-[7-methyl-5-methylidene-4-[(4-nonan-4-ylphenyl)methyl]cyclohepta-1,3,6-trien-1-yl]but-3-en-2-one?
The IUPAC name of 1-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-4-[7-methyl-5-methylidene-4-[(4-nonan-4-ylphenyl)methyl]cyclohepta-1,3,6-trien-1-yl]but-3-en-2-one (CID 123496107) is 1-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-4-[7-methyl-5-methylidene-4-[(4-nonan-4-ylphenyl)methyl]cyclohepta-1,3,6-trien-1-yl]but-3-en-2-one.
What is the SMILES notation for 1-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-4-[7-methyl-5-methylidene-4-[(4-nonan-4-ylphenyl)methyl]cyclohepta-1,3,6-trien-1-yl]but-3-en-2-one?
The canonical SMILES for 1-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-4-[7-methyl-5-methylidene-4-[(4-nonan-4-ylphenyl)methyl]cyclohepta-1,3,6-trien-1-yl]but-3-en-2-one is C=C1C=C(C)C(C=CC(=O)CC2CCC(C)(C)c3ccccc32)=CC=C1Cc1ccc(C(CCC)CCCCC)cc1.
What is the InChIKey of 1-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-4-[7-methyl-5-methylidene-4-[(4-nonan-4-ylphenyl)methyl]cyclohepta-1,3,6-trien-1-yl]but-3-en-2-one?
The InChIKey is WYYFSNFWSYMEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52O/c1-7-9-10-14-34(13-8-2)35-19-17-32(18-20-35)28-36-22-21-33(30(3)27-31(36)4)23-24-38(42)29-37-25-26-41(5,6)40-16-12-11-15-39(37)40/h11-12,15-24,27,34,37H,4,7-10,13-14,25-26,28-29H2,1-3,5-6H3.
What are the key properties of 1-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-4-[7-methyl-5-methylidene-4-[(4-nonan-4-ylphenyl)methyl]cyclohepta-1,3,6-trien-1-yl]but-3-en-2-one?
1-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-4-[7-methyl-5-methylidene-4-[(4-nonan-4-ylphenyl)methyl]cyclohepta-1,3,6-trien-1-yl]but-3-en-2-one has a molecular weight of 560.87 g/mol, XLogP of 11.43, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-4-[7-methyl-5-methylidene-4-[(4-nonan-4-ylphenyl)methyl]cyclohepta-1,3,6-trien-1-yl]but-3-en-2-one is sourced from PubChem (CID 123496107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).