(2-propan-2-ylphenyl) 7-butyl-3-hydroxy-4-[2-(2-phenylpropan-2-yl)-1H-indol-3-yl]naphthalene-2-carboxylate

C41H41NO3 — CID 165437796

IUPAC(2-propan-2-ylphenyl) 7-butyl-3-hydroxy-4-[2-(2-phenylpropan-2-yl)-1H-indol-3-yl]naphthalene-2-carboxylate
SMILESCCCCc1ccc2c(-c3c(C(C)(C)c4ccccc4)[nH]c4ccccc34)c(O)c(C(=O)Oc3ccccc3C(C)C)cc2c1
InChIInChI=1S/C41H41NO3/c1-6-7-15-27-22-23-31-28(24-27)25-33(40(44)45-35-21-14-12-18-30(35)26(2)3)38(43)36(31)37-32-19-11-13-20-34(32)42-39(37)41(4,5)29-16-9-8-10-17-29/h8-14,16-26,42-43H,6-7,15H2,1-5H3
InChIKeyMTBIIAAHUQVXPE-UHFFFAOYSA-N
MW595.78 g/mol
LogP10.70
Rot. Bonds9

About (2-propan-2-ylphenyl) 7-butyl-3-hydroxy-4-[2-(2-phenylpropan-2-yl)-1H-indol-3-yl]naphthalene-2-carboxylate

(2-propan-2-ylphenyl) 7-butyl-3-hydroxy-4-[2-(2-phenylpropan-2-yl)-1H-indol-3-yl]naphthalene-2-carboxylate (PubChem CID 165437796) has the molecular formula C41H41NO3 and a molecular weight of 595.78 g/mol. Its IUPAC name is (2-propan-2-ylphenyl) 7-butyl-3-hydroxy-4-[2-(2-phenylpropan-2-yl)-1H-indol-3-yl]naphthalene-2-carboxylate.

Molecular Properties

Compound Name(2-propan-2-ylphenyl) 7-butyl-3-hydroxy-4-[2-(2-phenylpropan-2-yl)-1H-indol-3-yl]naphthalene-2-carboxylate
PubChem CID165437796
Molecular FormulaC41H41NO3
Molecular Weight595.78 g/mol
Exact Mass595.31
IUPAC Name(2-propan-2-ylphenyl) 7-butyl-3-hydroxy-4-[2-(2-phenylpropan-2-yl)-1H-indol-3-yl]naphthalene-2-carboxylate
SMILESCCCCc1ccc2c(-c3c(C(C)(C)c4ccccc4)[nH]c4ccccc34)c(O)c(C(=O)Oc3ccccc3C(C)C)cc2c1
InChIInChI=1S/C41H41NO3/c1-6-7-15-27-22-23-31-28(24-27)25-33(40(44)45-35-21-14-12-18-30(35)26(2)3)38(43)36(31)37-32-19-11-13-20-34(32)42-39(37)41(4,5)29-16-9-8-10-17-29/h8-14,16-26,42-43H,6-7,15H2,1-5H3
InChIKeyMTBIIAAHUQVXPE-UHFFFAOYSA-N
XLogP10.70
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.78
LogP ≤ 510.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-propan-2-ylphenyl) 7-bromo-4-(2-tert-butyl-1H-indol-3-yl)-3-hydroxynaphthalene-2-carboxylate
CID 165437789
(2-propan-2-ylphenyl) 3-hydroxy-4-(2-propan-2-yl-1H-indol-3-yl)naphthalene-2-carboxylate
CID 165437808
(2-propan-2-ylphenyl) 2-hydroxybenzoate
CID 22898697
7-butyl-4-[(6-butyl-3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid
CID 19770632
(2S)-3-(4-butylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid
CID 100549023
(2-propan-2-ylphenyl) 5-bromo-2-(2-phenylethoxy)benzoate
CID 23013157
2-dodecyl-9H-carbazole
CID 21248548
2-O-naphthalen-1-yl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate
CID 174516879
(7-butyl-4-oxo-1H-quinolin-2-yl) hydrogen carbonate
CID 67863263
1-O-heptadecyl 2-O-(2-propan-2-ylphenyl) oxalate
CID 6422970
methyl 3-hydroxy-4-(2-hydroxy-3-methoxycarbonylnaphthalen-1-yl)naphthalene-2-carboxylate
CID 10905491
(2,6-dimethylphenyl) 5-butyl-2-hydroxybenzoate
CID 19021925

Frequently Asked Questions

What is the IUPAC name of (2-propan-2-ylphenyl) 7-butyl-3-hydroxy-4-[2-(2-phenylpropan-2-yl)-1H-indol-3-yl]naphthalene-2-carboxylate?
The IUPAC name of (2-propan-2-ylphenyl) 7-butyl-3-hydroxy-4-[2-(2-phenylpropan-2-yl)-1H-indol-3-yl]naphthalene-2-carboxylate (CID 165437796) is (2-propan-2-ylphenyl) 7-butyl-3-hydroxy-4-[2-(2-phenylpropan-2-yl)-1H-indol-3-yl]naphthalene-2-carboxylate.
What is the SMILES notation for (2-propan-2-ylphenyl) 7-butyl-3-hydroxy-4-[2-(2-phenylpropan-2-yl)-1H-indol-3-yl]naphthalene-2-carboxylate?
The canonical SMILES for (2-propan-2-ylphenyl) 7-butyl-3-hydroxy-4-[2-(2-phenylpropan-2-yl)-1H-indol-3-yl]naphthalene-2-carboxylate is CCCCc1ccc2c(-c3c(C(C)(C)c4ccccc4)[nH]c4ccccc34)c(O)c(C(=O)Oc3ccccc3C(C)C)cc2c1.
What is the InChIKey of (2-propan-2-ylphenyl) 7-butyl-3-hydroxy-4-[2-(2-phenylpropan-2-yl)-1H-indol-3-yl]naphthalene-2-carboxylate?
The InChIKey is MTBIIAAHUQVXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41NO3/c1-6-7-15-27-22-23-31-28(24-27)25-33(40(44)45-35-21-14-12-18-30(35)26(2)3)38(43)36(31)37-32-19-11-13-20-34(32)42-39(37)41(4,5)29-16-9-8-10-17-29/h8-14,16-26,42-43H,6-7,15H2,1-5H3.
What are the key properties of (2-propan-2-ylphenyl) 7-butyl-3-hydroxy-4-[2-(2-phenylpropan-2-yl)-1H-indol-3-yl]naphthalene-2-carboxylate?
(2-propan-2-ylphenyl) 7-butyl-3-hydroxy-4-[2-(2-phenylpropan-2-yl)-1H-indol-3-yl]naphthalene-2-carboxylate has a molecular weight of 595.78 g/mol, XLogP of 10.70, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propan-2-ylphenyl) 7-butyl-3-hydroxy-4-[2-(2-phenylpropan-2-yl)-1H-indol-3-yl]naphthalene-2-carboxylate is sourced from PubChem (CID 165437796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).