1-[2-[2-[3-tert-butyl-5-(2-hydroxyethoxy)-4-methoxyphenyl]-2-oxoethyl]-3-ethylidene-7-methyl-2,3a-dihydroinden-5-yl]butan-1-one

C31H40O5 — CID 76672168

IUPAC1-[2-[2-[3-tert-butyl-5-(2-hydroxyethoxy)-4-methoxyphenyl]-2-oxoethyl]-3-ethylidene-7-methyl-2,3a-dihydroinden-5-yl]butan-1-one
SMILESCC=C1C(CC(=O)c2cc(OCCO)c(OC)c(C(C)(C)C)c2)C=C2C(C)=CC(C(=O)CCC)=CC21
InChIInChI=1S/C31H40O5/c1-8-10-27(33)21-13-19(3)24-14-20(23(9-2)25(24)15-21)17-28(34)22-16-26(31(4,5)6)30(35-7)29(18-22)36-12-11-32/h9,13-16,18,20,25,32H,8,10-12,17H2,1-7H3
InChIKeyLOLBJZQWHKXNFV-UHFFFAOYSA-N
MW492.66 g/mol
LogP6.31
Rot. Bonds10

About 1-[2-[2-[3-tert-butyl-5-(2-hydroxyethoxy)-4-methoxyphenyl]-2-oxoethyl]-3-ethylidene-7-methyl-2,3a-dihydroinden-5-yl]butan-1-one

1-[2-[2-[3-tert-butyl-5-(2-hydroxyethoxy)-4-methoxyphenyl]-2-oxoethyl]-3-ethylidene-7-methyl-2,3a-dihydroinden-5-yl]butan-1-one (PubChem CID 76672168) has the molecular formula C31H40O5 and a molecular weight of 492.66 g/mol. Its IUPAC name is 1-[2-[2-[3-tert-butyl-5-(2-hydroxyethoxy)-4-methoxyphenyl]-2-oxoethyl]-3-ethylidene-7-methyl-2,3a-dihydroinden-5-yl]butan-1-one.

Molecular Properties

Compound Name1-[2-[2-[3-tert-butyl-5-(2-hydroxyethoxy)-4-methoxyphenyl]-2-oxoethyl]-3-ethylidene-7-methyl-2,3a-dihydroinden-5-yl]butan-1-one
PubChem CID76672168
Molecular FormulaC31H40O5
Molecular Weight492.66 g/mol
Exact Mass492.29
IUPAC Name1-[2-[2-[3-tert-butyl-5-(2-hydroxyethoxy)-4-methoxyphenyl]-2-oxoethyl]-3-ethylidene-7-methyl-2,3a-dihydroinden-5-yl]butan-1-one
SMILESCC=C1C(CC(=O)c2cc(OCCO)c(OC)c(C(C)(C)C)c2)C=C2C(C)=CC(C(=O)CCC)=CC21
InChIInChI=1S/C31H40O5/c1-8-10-27(33)21-13-19(3)24-14-20(23(9-2)25(24)15-21)17-28(34)22-16-26(31(4,5)6)30(35-7)29(18-22)36-12-11-32/h9,13-16,18,20,25,32H,8,10-12,17H2,1-7H3
InChIKeyLOLBJZQWHKXNFV-UHFFFAOYSA-N
XLogP6.31
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[3-tert-butyl-5-(2-hydroxyethoxy)-4-methoxyphenyl]-2-oxoethyl]-3-ethylidene-7-methyl-2,3a-dihydroinden-5-yl]butan-1-one?
The IUPAC name of 1-[2-[2-[3-tert-butyl-5-(2-hydroxyethoxy)-4-methoxyphenyl]-2-oxoethyl]-3-ethylidene-7-methyl-2,3a-dihydroinden-5-yl]butan-1-one (CID 76672168) is 1-[2-[2-[3-tert-butyl-5-(2-hydroxyethoxy)-4-methoxyphenyl]-2-oxoethyl]-3-ethylidene-7-methyl-2,3a-dihydroinden-5-yl]butan-1-one.
What is the SMILES notation for 1-[2-[2-[3-tert-butyl-5-(2-hydroxyethoxy)-4-methoxyphenyl]-2-oxoethyl]-3-ethylidene-7-methyl-2,3a-dihydroinden-5-yl]butan-1-one?
The canonical SMILES for 1-[2-[2-[3-tert-butyl-5-(2-hydroxyethoxy)-4-methoxyphenyl]-2-oxoethyl]-3-ethylidene-7-methyl-2,3a-dihydroinden-5-yl]butan-1-one is CC=C1C(CC(=O)c2cc(OCCO)c(OC)c(C(C)(C)C)c2)C=C2C(C)=CC(C(=O)CCC)=CC21.
What is the InChIKey of 1-[2-[2-[3-tert-butyl-5-(2-hydroxyethoxy)-4-methoxyphenyl]-2-oxoethyl]-3-ethylidene-7-methyl-2,3a-dihydroinden-5-yl]butan-1-one?
The InChIKey is LOLBJZQWHKXNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O5/c1-8-10-27(33)21-13-19(3)24-14-20(23(9-2)25(24)15-21)17-28(34)22-16-26(31(4,5)6)30(35-7)29(18-22)36-12-11-32/h9,13-16,18,20,25,32H,8,10-12,17H2,1-7H3.
What are the key properties of 1-[2-[2-[3-tert-butyl-5-(2-hydroxyethoxy)-4-methoxyphenyl]-2-oxoethyl]-3-ethylidene-7-methyl-2,3a-dihydroinden-5-yl]butan-1-one?
1-[2-[2-[3-tert-butyl-5-(2-hydroxyethoxy)-4-methoxyphenyl]-2-oxoethyl]-3-ethylidene-7-methyl-2,3a-dihydroinden-5-yl]butan-1-one has a molecular weight of 492.66 g/mol, XLogP of 6.31, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[3-tert-butyl-5-(2-hydroxyethoxy)-4-methoxyphenyl]-2-oxoethyl]-3-ethylidene-7-methyl-2,3a-dihydroinden-5-yl]butan-1-one is sourced from PubChem (CID 76672168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).