2-benzyl-5,7-dimethyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C31H31NO4 — CID 18880971

IUPAC2-benzyl-5,7-dimethyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCCOc1cccc(C2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2Cc2ccccc2)c1
InChIInChI=1S/C31H31NO4/c1-4-5-9-15-35-24-14-10-13-23(18-24)27-26-28(33)25-17-20(2)16-21(3)29(25)36-30(26)31(34)32(27)19-22-11-7-6-8-12-22/h6-8,10-14,16-18,27H,4-5,9,15,19H2,1-3H3
InChIKeyIEZLKXVFAFZJMS-UHFFFAOYSA-N
MW481.59 g/mol
LogP6.72
Rot. Bonds8

About 2-benzyl-5,7-dimethyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-benzyl-5,7-dimethyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18880971) has the molecular formula C31H31NO4 and a molecular weight of 481.59 g/mol. Its IUPAC name is 2-benzyl-5,7-dimethyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-benzyl-5,7-dimethyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID18880971
Molecular FormulaC31H31NO4
Molecular Weight481.59 g/mol
Exact Mass481.23
IUPAC Name2-benzyl-5,7-dimethyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCCOc1cccc(C2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2Cc2ccccc2)c1
InChIInChI=1S/C31H31NO4/c1-4-5-9-15-35-24-14-10-13-23(18-24)27-26-28(33)25-17-20(2)16-21(3)29(25)36-30(26)31(34)32(27)19-22-11-7-6-8-12-22/h6-8,10-14,16-18,27H,4-5,9,15,19H2,1-3H3
InChIKeyIEZLKXVFAFZJMS-UHFFFAOYSA-N
XLogP6.72
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.59
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-5,7-dimethyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18880966
5,7-dimethyl-2-[(4-methylphenyl)methyl]-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18881014
2-benzyl-5,7-dimethyl-1-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18880970
1-(3-butoxyphenyl)-5,7-dimethyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18881252
2-(3-hydroxypropyl)-5,7-dimethyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18880584
2-[2-(4-methoxyphenyl)ethyl]-5,7-dimethyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18881194
2-benzyl-1-(3-bromophenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18880942
2-(2-hydroxyethyl)-5,7-dimethyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18880544
5,7-dimethyl-2-(3-propan-2-yloxypropyl)-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18881292
7-chloro-6-methyl-2-[(4-methylphenyl)methyl]-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882576
2-butyl-5,7-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18880766
2-benzyl-1-(3-butoxyphenyl)-7-chloro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810123

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5,7-dimethyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-benzyl-5,7-dimethyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18880971) is 2-benzyl-5,7-dimethyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-benzyl-5,7-dimethyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-benzyl-5,7-dimethyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCOc1cccc(C2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2Cc2ccccc2)c1.
What is the InChIKey of 2-benzyl-5,7-dimethyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is IEZLKXVFAFZJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO4/c1-4-5-9-15-35-24-14-10-13-23(18-24)27-26-28(33)25-17-20(2)16-21(3)29(25)36-30(26)31(34)32(27)19-22-11-7-6-8-12-22/h6-8,10-14,16-18,27H,4-5,9,15,19H2,1-3H3.
What are the key properties of 2-benzyl-5,7-dimethyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-benzyl-5,7-dimethyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 481.59 g/mol, XLogP of 6.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5,7-dimethyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18880971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).