7-bromo-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

C30H26BrNO5 — CID 18810665

IUPAC7-bromo-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESC=CCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2Cc2ccc(C)cc2)cc1OCC
InChIInChI=1S/C30H26BrNO5/c1-4-14-36-24-12-10-20(15-25(24)35-5-2)27-26-28(33)22-16-21(31)11-13-23(22)37-29(26)30(34)32(27)17-19-8-6-18(3)7-9-19/h4,6-13,15-16,27H,1,5,14,17H2,2-3H3
InChIKeyDWSCMKZPAZFRTH-UHFFFAOYSA-N
MW560.44 g/mol
LogP6.57
Rot. Bonds8

About 7-bromo-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-bromo-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18810665) has the molecular formula C30H26BrNO5 and a molecular weight of 560.44 g/mol. Its IUPAC name is 7-bromo-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name7-bromo-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID18810665
Molecular FormulaC30H26BrNO5
Molecular Weight560.44 g/mol
Exact Mass559.10
IUPAC Name7-bromo-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESC=CCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2Cc2ccc(C)cc2)cc1OCC
InChIInChI=1S/C30H26BrNO5/c1-4-14-36-24-12-10-20(15-25(24)35-5-2)27-26-28(33)22-16-21(31)11-13-23(22)37-29(26)30(34)32(27)17-19-8-6-18(3)7-9-19/h4,6-13,15-16,27H,1,5,14,17H2,2-3H3
InChIKeyDWSCMKZPAZFRTH-UHFFFAOYSA-N
XLogP6.57
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.44
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-ethoxy-4-prop-2-enoxyphenyl)-7-fluoro-2-[(4-fluorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810402
7-bromo-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(furan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820358
7-bromo-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(3-methoxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706498
7-bromo-2-[2-(diethylamino)ethyl]-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705405
7-chloro-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810167
(1S)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40841926
2-benzyl-7-bromo-1-(3-ethoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810657
(1S)-1-(3-ethoxy-4-hydroxyphenyl)-7-methyl-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2144062
1-(4-butoxy-3-ethoxyphenyl)-7-chloro-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810178
7-bromo-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810672
7-chloro-1-(3-methoxy-4-prop-2-enoxyphenyl)-6-methyl-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882587
7-bromo-1-(3,4-diethoxyphenyl)-2-(furan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820356

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 7-bromo-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18810665) is 7-bromo-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 7-bromo-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 7-bromo-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is C=CCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2Cc2ccc(C)cc2)cc1OCC.
What is the InChIKey of 7-bromo-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is DWSCMKZPAZFRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26BrNO5/c1-4-14-36-24-12-10-20(15-25(24)35-5-2)27-26-28(33)22-16-21(31)11-13-23(22)37-29(26)30(34)32(27)17-19-8-6-18(3)7-9-19/h4,6-13,15-16,27H,1,5,14,17H2,2-3H3.
What are the key properties of 7-bromo-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
7-bromo-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 560.44 g/mol, XLogP of 6.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18810665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).