2,5-bis(phenylmethoxy)-3,6-bis(2-prop-2-enyl-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione

C42H34N2O4 — CID 10168185

IUPAC2,5-bis(phenylmethoxy)-3,6-bis(2-prop-2-enyl-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione
SMILESC=CCc1[nH]c2ccccc2c1C1=C(OCc2ccccc2)C(=O)C(c2c(CC=C)[nH]c3ccccc23)=C(OCc2ccccc2)C1=O
InChIInChI=1S/C42H34N2O4/c1-3-15-33-35(29-21-11-13-23-31(29)43-33)37-39(45)42(48-26-28-19-9-6-10-20-28)38(40(46)41(37)47-25-27-17-7-5-8-18-27)36-30-22-12-14-24-32(30)44-34(36)16-4-2/h3-14,17-24,43-44H,1-2,15-16,25-26H2
InChIKeyAWHOVMLBTPVBHT-UHFFFAOYSA-N
MW630.74 g/mol
LogP8.81
Rot. Bonds12

About 2,5-bis(phenylmethoxy)-3,6-bis(2-prop-2-enyl-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione

2,5-bis(phenylmethoxy)-3,6-bis(2-prop-2-enyl-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 10168185) has the molecular formula C42H34N2O4 and a molecular weight of 630.74 g/mol. Its IUPAC name is 2,5-bis(phenylmethoxy)-3,6-bis(2-prop-2-enyl-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-bis(phenylmethoxy)-3,6-bis(2-prop-2-enyl-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID10168185
Molecular FormulaC42H34N2O4
Molecular Weight630.74 g/mol
Exact Mass630.25
IUPAC Name2,5-bis(phenylmethoxy)-3,6-bis(2-prop-2-enyl-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione
SMILESC=CCc1[nH]c2ccccc2c1C1=C(OCc2ccccc2)C(=O)C(c2c(CC=C)[nH]c3ccccc23)=C(OCc2ccccc2)C1=O
InChIInChI=1S/C42H34N2O4/c1-3-15-33-35(29-21-11-13-23-31(29)43-33)37-39(45)42(48-26-28-19-9-6-10-20-28)38(40(46)41(37)47-25-27-17-7-5-8-18-27)36-30-22-12-14-24-32(30)44-34(36)16-4-2/h3-14,17-24,43-44H,1-2,15-16,25-26H2
InChIKeyAWHOVMLBTPVBHT-UHFFFAOYSA-N
XLogP8.81
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.74
LogP ≤ 58.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(phenylmethoxy)-3,6-bis(2-prop-2-enyl-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-bis(phenylmethoxy)-3,6-bis(2-prop-2-enyl-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione (CID 10168185) is 2,5-bis(phenylmethoxy)-3,6-bis(2-prop-2-enyl-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-bis(phenylmethoxy)-3,6-bis(2-prop-2-enyl-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-bis(phenylmethoxy)-3,6-bis(2-prop-2-enyl-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione is C=CCc1[nH]c2ccccc2c1C1=C(OCc2ccccc2)C(=O)C(c2c(CC=C)[nH]c3ccccc23)=C(OCc2ccccc2)C1=O.
What is the InChIKey of 2,5-bis(phenylmethoxy)-3,6-bis(2-prop-2-enyl-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is AWHOVMLBTPVBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N2O4/c1-3-15-33-35(29-21-11-13-23-31(29)43-33)37-39(45)42(48-26-28-19-9-6-10-20-28)38(40(46)41(37)47-25-27-17-7-5-8-18-27)36-30-22-12-14-24-32(30)44-34(36)16-4-2/h3-14,17-24,43-44H,1-2,15-16,25-26H2.
What are the key properties of 2,5-bis(phenylmethoxy)-3,6-bis(2-prop-2-enyl-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione?
2,5-bis(phenylmethoxy)-3,6-bis(2-prop-2-enyl-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 630.74 g/mol, XLogP of 8.81, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(phenylmethoxy)-3,6-bis(2-prop-2-enyl-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10168185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).