2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C31H28BrNO7 — CID 18810498

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C31H28BrNO7/c1-3-4-5-12-37-23-10-7-19(14-25(23)36-2)28-27-29(34)21-15-20(32)8-11-22(21)40-30(27)31(35)33(28)16-18-6-9-24-26(13-18)39-17-38-24/h6-11,13-15,28H,3-5,12,16-17H2,1-2H3
InChIKeyMMEGZHWDNSYGES-UHFFFAOYSA-N
MW606.47 g/mol
LogP6.61
Rot. Bonds9

About 2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18810498) has the molecular formula C31H28BrNO7 and a molecular weight of 606.47 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID18810498
Molecular FormulaC31H28BrNO7
Molecular Weight606.47 g/mol
Exact Mass605.10
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C31H28BrNO7/c1-3-4-5-12-37-23-10-7-19(14-25(23)36-2)28-27-29(34)21-15-20(32)8-11-22(21)40-30(27)31(35)33(28)16-18-6-9-24-26(13-18)39-17-38-24/h6-11,13-15,28H,3-5,12,16-17H2,1-2H3
InChIKeyMMEGZHWDNSYGES-UHFFFAOYSA-N
XLogP6.61
TPSA87.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.47
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810212
2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810538
2-(1,3-benzodioxol-5-ylmethyl)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 5144798
2-(1,3-benzodioxol-5-ylmethyl)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810868
7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-[2-(diethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705388
2-(1,3-benzodioxol-5-ylmethyl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18811036
(1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2214464
7-chloro-1-(4-hexoxy-3-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810214
1-(4-butoxy-3-methoxyphenyl)-7-fluoro-2-[(4-fluorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810330
2-(1,3-benzodioxol-5-ylmethyl)-1-(4-butoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3611907
(1R)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 1299135
2-benzyl-7-bromo-1-(3,4-dimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 5136138

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18810498) is 2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is MMEGZHWDNSYGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28BrNO7/c1-3-4-5-12-37-23-10-7-19(14-25(23)36-2)28-27-29(34)21-15-20(32)8-11-22(21)40-30(27)31(35)33(28)16-18-6-9-24-26(13-18)39-17-38-24/h6-11,13-15,28H,3-5,12,16-17H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 606.47 g/mol, XLogP of 6.61, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18810498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).