1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methoxyphenyl)-5-propoxy-2,3-dihydro-1H-indene-2-carboxylate

C27H25O7- — CID 18427665

IUPAC1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methoxyphenyl)-5-propoxy-2,3-dihydro-1H-indene-2-carboxylate
SMILESCCCOc1ccc2c(c1)C(c1ccc(OC)cc1O)C(C(=O)[O-])C2c1ccc2c(c1)OCO2
InChIInChI=1S/C27H26O7/c1-3-10-32-17-6-7-18-20(12-17)25(19-8-5-16(31-2)13-21(19)28)26(27(29)30)24(18)15-4-9-22-23(11-15)34-14-33-22/h4-9,11-13,24-26,28H,3,10,14H2,1-2H3,(H,29,30)/p-1
InChIKeyRTCVOUULKBTPIO-UHFFFAOYSA-M
MW461.49 g/mol
LogP3.56
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methoxyphenyl)-5-propoxy-2,3-dihydro-1H-indene-2-carboxylate

1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methoxyphenyl)-5-propoxy-2,3-dihydro-1H-indene-2-carboxylate (PubChem CID 18427665) has the molecular formula C27H25O7- and a molecular weight of 461.49 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methoxyphenyl)-5-propoxy-2,3-dihydro-1H-indene-2-carboxylate.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methoxyphenyl)-5-propoxy-2,3-dihydro-1H-indene-2-carboxylate
PubChem CID18427665
Molecular FormulaC27H25O7-
Molecular Weight461.49 g/mol
Exact Mass461.16
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methoxyphenyl)-5-propoxy-2,3-dihydro-1H-indene-2-carboxylate
SMILESCCCOc1ccc2c(c1)C(c1ccc(OC)cc1O)C(C(=O)[O-])C2c1ccc2c(c1)OCO2
InChIInChI=1S/C27H26O7/c1-3-10-32-17-6-7-18-20(12-17)25(19-8-5-16(31-2)13-21(19)28)26(27(29)30)24(18)15-4-9-22-23(11-15)34-14-33-22/h4-9,11-13,24-26,28H,3,10,14H2,1-2H3,(H,29,30)/p-1
InChIKeyRTCVOUULKBTPIO-UHFFFAOYSA-M
XLogP3.56
TPSA97.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methoxyphenyl)-5-propoxy-2,3-dihydro-1H-indene-2-carboxylate?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methoxyphenyl)-5-propoxy-2,3-dihydro-1H-indene-2-carboxylate (CID 18427665) is 1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methoxyphenyl)-5-propoxy-2,3-dihydro-1H-indene-2-carboxylate.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methoxyphenyl)-5-propoxy-2,3-dihydro-1H-indene-2-carboxylate?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methoxyphenyl)-5-propoxy-2,3-dihydro-1H-indene-2-carboxylate is CCCOc1ccc2c(c1)C(c1ccc(OC)cc1O)C(C(=O)[O-])C2c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methoxyphenyl)-5-propoxy-2,3-dihydro-1H-indene-2-carboxylate?
The InChIKey is RTCVOUULKBTPIO-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H26O7/c1-3-10-32-17-6-7-18-20(12-17)25(19-8-5-16(31-2)13-21(19)28)26(27(29)30)24(18)15-4-9-22-23(11-15)34-14-33-22/h4-9,11-13,24-26,28H,3,10,14H2,1-2H3,(H,29,30)/p-1.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methoxyphenyl)-5-propoxy-2,3-dihydro-1H-indene-2-carboxylate?
1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methoxyphenyl)-5-propoxy-2,3-dihydro-1H-indene-2-carboxylate has a molecular weight of 461.49 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methoxyphenyl)-5-propoxy-2,3-dihydro-1H-indene-2-carboxylate is sourced from PubChem (CID 18427665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).