4-[[2-[3-(4-methylidene-4aH-naphthalen-2-yl)-3-oxopropyl]-3aH-inden-5-yl]methyl]cyclohexane-1-carboxylic acid

C31H32O3 — CID 170392432

IUPAC4-[[2-[3-(4-methylidene-4aH-naphthalen-2-yl)-3-oxopropyl]-3aH-inden-5-yl]methyl]cyclohexane-1-carboxylic acid
SMILESC=C1C=C(C(=O)CCC2=CC3C=C(CC4CCC(C(=O)O)CC4)C=CC3=C2)C=C2C=CC=CC12
InChIInChI=1S/C31H32O3/c1-20-14-28(19-26-4-2-3-5-29(20)26)30(32)13-9-23-16-25-12-8-22(17-27(25)18-23)15-21-6-10-24(11-7-21)31(33)34/h2-5,8,12,14,16-19,21,24,27,29H,1,6-7,9-11,13,15H2,(H,33,34)
InChIKeyOBJHSBWAIOBPSP-UHFFFAOYSA-N
MW452.59 g/mol
LogP6.76
Rot. Bonds7

About 4-[[2-[3-(4-methylidene-4aH-naphthalen-2-yl)-3-oxopropyl]-3aH-inden-5-yl]methyl]cyclohexane-1-carboxylic acid

4-[[2-[3-(4-methylidene-4aH-naphthalen-2-yl)-3-oxopropyl]-3aH-inden-5-yl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 170392432) has the molecular formula C31H32O3 and a molecular weight of 452.59 g/mol. Its IUPAC name is 4-[[2-[3-(4-methylidene-4aH-naphthalen-2-yl)-3-oxopropyl]-3aH-inden-5-yl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[3-(4-methylidene-4aH-naphthalen-2-yl)-3-oxopropyl]-3aH-inden-5-yl]methyl]cyclohexane-1-carboxylic acid
PubChem CID170392432
Molecular FormulaC31H32O3
Molecular Weight452.59 g/mol
Exact Mass452.24
IUPAC Name4-[[2-[3-(4-methylidene-4aH-naphthalen-2-yl)-3-oxopropyl]-3aH-inden-5-yl]methyl]cyclohexane-1-carboxylic acid
SMILESC=C1C=C(C(=O)CCC2=CC3C=C(CC4CCC(C(=O)O)CC4)C=CC3=C2)C=C2C=CC=CC12
InChIInChI=1S/C31H32O3/c1-20-14-28(19-26-4-2-3-5-29(20)26)30(32)13-9-23-16-25-12-8-22(17-27(25)18-23)15-21-6-10-24(11-7-21)31(33)34/h2-5,8,12,14,16-19,21,24,27,29H,1,6-7,9-11,13,15H2,(H,33,34)
InChIKeyOBJHSBWAIOBPSP-UHFFFAOYSA-N
XLogP6.76
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.59
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[5-[(2,2-dihydroxycyclopentyl)methoxymethyl]-3aH-inden-2-yl]-1-(4-methylidene-4aH-naphthalen-2-yl)propan-1-one
CID 170392392
2-[4-[5-[2-(4,4-dimethylcyclohexyl)ethyl]-3aH-inden-2-yl]butan-2-yl]-4-methylidene-4aH-naphthalene
CID 170526582
3-[4-[5-(3-cyclohexylpropyl)-3aH-inden-2-yl]but-1-en-2-yl]-6,7,8,8a-tetrahydro-5H-naphthalen-1-one
CID 170391567
ethyl 3aH-indene-2-carboxylate
CID 43811245
4-[(2-methyl-1,3-thiazol-4-yl)methyl]cyclohexane-1-carboxylic acid
CID 172582162
2-ethyl-3aH-indene
CID 23399067
1-(4-oxo-4aH-quinazolin-2-yl)piperidine-4-carboxylic acid
CID 74552542
4-(cyclopropylmethyl)cyclohexane-1-carboxylic acid
CID 126845693
2-[2-(3aH-inden-2-yl)ethyl]-1H-indene
CID 173243357
4-(pyridin-3-ylmethyl)cyclohexane-1-carboxylic acid
CID 83822125
2-[2-(3aH-inden-2-yl)ethyl]-5H-indene
CID 176529830
3-[3-[6-(3-methyl-3-phenylbutyl)imidazo[1,2-a]pyridin-2-yl]propanoyl]-8aH-naphthalen-1-one
CID 170391589

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-(4-methylidene-4aH-naphthalen-2-yl)-3-oxopropyl]-3aH-inden-5-yl]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-[3-(4-methylidene-4aH-naphthalen-2-yl)-3-oxopropyl]-3aH-inden-5-yl]methyl]cyclohexane-1-carboxylic acid (CID 170392432) is 4-[[2-[3-(4-methylidene-4aH-naphthalen-2-yl)-3-oxopropyl]-3aH-inden-5-yl]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-[3-(4-methylidene-4aH-naphthalen-2-yl)-3-oxopropyl]-3aH-inden-5-yl]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-[3-(4-methylidene-4aH-naphthalen-2-yl)-3-oxopropyl]-3aH-inden-5-yl]methyl]cyclohexane-1-carboxylic acid is C=C1C=C(C(=O)CCC2=CC3C=C(CC4CCC(C(=O)O)CC4)C=CC3=C2)C=C2C=CC=CC12.
What is the InChIKey of 4-[[2-[3-(4-methylidene-4aH-naphthalen-2-yl)-3-oxopropyl]-3aH-inden-5-yl]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is OBJHSBWAIOBPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32O3/c1-20-14-28(19-26-4-2-3-5-29(20)26)30(32)13-9-23-16-25-12-8-22(17-27(25)18-23)15-21-6-10-24(11-7-21)31(33)34/h2-5,8,12,14,16-19,21,24,27,29H,1,6-7,9-11,13,15H2,(H,33,34).
What are the key properties of 4-[[2-[3-(4-methylidene-4aH-naphthalen-2-yl)-3-oxopropyl]-3aH-inden-5-yl]methyl]cyclohexane-1-carboxylic acid?
4-[[2-[3-(4-methylidene-4aH-naphthalen-2-yl)-3-oxopropyl]-3aH-inden-5-yl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 452.59 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-(4-methylidene-4aH-naphthalen-2-yl)-3-oxopropyl]-3aH-inden-5-yl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 170392432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).