1,3-benzodioxol-5-yl 3-(4-methoxyphenyl)-1-methyl-5-phenylmethoxy-1H-indene-2-carboxylate

C32H26O6 — CID 19698768

IUPAC1,3-benzodioxol-5-yl 3-(4-methoxyphenyl)-1-methyl-5-phenylmethoxy-1H-indene-2-carboxylate
SMILESCOc1ccc(C2=C(C(=O)Oc3ccc4c(c3)OCO4)C(C)c3ccc(OCc4ccccc4)cc32)cc1
InChIInChI=1S/C32H26O6/c1-20-26-14-12-24(35-18-21-6-4-3-5-7-21)16-27(26)31(22-8-10-23(34-2)11-9-22)30(20)32(33)38-25-13-15-28-29(17-25)37-19-36-28/h3-17,20H,18-19H2,1-2H3
InChIKeyGKUIOTMUKMVTSB-UHFFFAOYSA-N
MW506.55 g/mol
LogP6.53
Rot. Bonds7

About 1,3-benzodioxol-5-yl 3-(4-methoxyphenyl)-1-methyl-5-phenylmethoxy-1H-indene-2-carboxylate

1,3-benzodioxol-5-yl 3-(4-methoxyphenyl)-1-methyl-5-phenylmethoxy-1H-indene-2-carboxylate (PubChem CID 19698768) has the molecular formula C32H26O6 and a molecular weight of 506.55 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 3-(4-methoxyphenyl)-1-methyl-5-phenylmethoxy-1H-indene-2-carboxylate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 3-(4-methoxyphenyl)-1-methyl-5-phenylmethoxy-1H-indene-2-carboxylate
PubChem CID19698768
Molecular FormulaC32H26O6
Molecular Weight506.55 g/mol
Exact Mass506.17
IUPAC Name1,3-benzodioxol-5-yl 3-(4-methoxyphenyl)-1-methyl-5-phenylmethoxy-1H-indene-2-carboxylate
SMILESCOc1ccc(C2=C(C(=O)Oc3ccc4c(c3)OCO4)C(C)c3ccc(OCc4ccccc4)cc32)cc1
InChIInChI=1S/C32H26O6/c1-20-26-14-12-24(35-18-21-6-4-3-5-7-21)16-27(26)31(22-8-10-23(34-2)11-9-22)30(20)32(33)38-25-13-15-28-29(17-25)37-19-36-28/h3-17,20H,18-19H2,1-2H3
InChIKeyGKUIOTMUKMVTSB-UHFFFAOYSA-N
XLogP6.53
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.55
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzodioxol-5-yl 3,5-dimethoxy-4-phenylmethoxybenzoate
CID 9243949
methyl 2-(1,3-benzodioxol-5-yl)-6-ethoxy-4-(4-methoxyphenyl)-2H-chromene-3-carboxylate
CID 10885018
1,3-benzodioxol-5-yl 2-benzylbenzoate
CID 7913534
N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-methoxybenzamide
CID 55804746
ethyl 3-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]-1,2,4-oxadiazole-5-carboxylate
CID 39331926
1,3-benzodioxol-5-yl 3-(methylsulfanylmethyl)benzoate
CID 8777258
[(4S)-7-phenylmethoxy-3,4-dihydro-2H-chromen-4-yl] acetate
CID 69379697
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-phenylmethoxybenzoate
CID 7625798
7-phenylmethoxy-3,4-bis(4-phenylmethoxyphenyl)-2H-chromene
CID 67497871
(4-phenylmethoxyphenyl) 2,6-dimethoxybenzoate
CID 16644851
1,3-benzodioxol-5-yl 2-(2-phenylphenoxy)acetate
CID 8766460
N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-2-phenylacetamide
CID 42724435

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl 3-(4-methoxyphenyl)-1-methyl-5-phenylmethoxy-1H-indene-2-carboxylate?
The IUPAC name of 1,3-benzodioxol-5-yl 3-(4-methoxyphenyl)-1-methyl-5-phenylmethoxy-1H-indene-2-carboxylate (CID 19698768) is 1,3-benzodioxol-5-yl 3-(4-methoxyphenyl)-1-methyl-5-phenylmethoxy-1H-indene-2-carboxylate.
What is the SMILES notation for 1,3-benzodioxol-5-yl 3-(4-methoxyphenyl)-1-methyl-5-phenylmethoxy-1H-indene-2-carboxylate?
The canonical SMILES for 1,3-benzodioxol-5-yl 3-(4-methoxyphenyl)-1-methyl-5-phenylmethoxy-1H-indene-2-carboxylate is COc1ccc(C2=C(C(=O)Oc3ccc4c(c3)OCO4)C(C)c3ccc(OCc4ccccc4)cc32)cc1.
What is the InChIKey of 1,3-benzodioxol-5-yl 3-(4-methoxyphenyl)-1-methyl-5-phenylmethoxy-1H-indene-2-carboxylate?
The InChIKey is GKUIOTMUKMVTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26O6/c1-20-26-14-12-24(35-18-21-6-4-3-5-7-21)16-27(26)31(22-8-10-23(34-2)11-9-22)30(20)32(33)38-25-13-15-28-29(17-25)37-19-36-28/h3-17,20H,18-19H2,1-2H3.
What are the key properties of 1,3-benzodioxol-5-yl 3-(4-methoxyphenyl)-1-methyl-5-phenylmethoxy-1H-indene-2-carboxylate?
1,3-benzodioxol-5-yl 3-(4-methoxyphenyl)-1-methyl-5-phenylmethoxy-1H-indene-2-carboxylate has a molecular weight of 506.55 g/mol, XLogP of 6.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl 3-(4-methoxyphenyl)-1-methyl-5-phenylmethoxy-1H-indene-2-carboxylate is sourced from PubChem (CID 19698768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).