(1R)-7-bromo-2-(3-hydroxypropyl)-1-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C21H18BrNO5 — CID 41028049

IUPAC(1R)-7-bromo-2-(3-hydroxypropyl)-1-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1cccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2CCCO)c1
InChIInChI=1S/C21H18BrNO5/c1-27-14-5-2-4-12(10-14)18-17-19(25)15-11-13(22)6-7-16(15)28-20(17)21(26)23(18)8-3-9-24/h2,4-7,10-11,18,24H,3,8-9H2,1H3/t18-/m1/s1
InChIKeyZANVYBXSZSZISV-GOSISDBHSA-N
MW444.28 g/mol
LogP3.49
Rot. Bonds5

About (1R)-7-bromo-2-(3-hydroxypropyl)-1-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1R)-7-bromo-2-(3-hydroxypropyl)-1-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 41028049) has the molecular formula C21H18BrNO5 and a molecular weight of 444.28 g/mol. Its IUPAC name is (1R)-7-bromo-2-(3-hydroxypropyl)-1-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1R)-7-bromo-2-(3-hydroxypropyl)-1-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID41028049
Molecular FormulaC21H18BrNO5
Molecular Weight444.28 g/mol
Exact Mass443.04
IUPAC Name(1R)-7-bromo-2-(3-hydroxypropyl)-1-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1cccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2CCCO)c1
InChIInChI=1S/C21H18BrNO5/c1-27-14-5-2-4-12(10-14)18-17-19(25)15-11-13(22)6-7-16(15)28-20(17)21(26)23(18)8-3-9-24/h2,4-7,10-11,18,24H,3,8-9H2,1H3/t18-/m1/s1
InChIKeyZANVYBXSZSZISV-GOSISDBHSA-N
XLogP3.49
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.28
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[7-bromo-1-(3-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-diethylazanium
CID 4292274
7-bromo-2-[2-(diethylamino)ethyl]-1-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3356486
7-bromo-2-(3-hydroxypropyl)-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3457590
1-(3-bromophenyl)-7-chloro-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 5136141
7-bromo-2-(2-methoxyethyl)-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706173
3-[(1R)-1-(3-methoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
CID 2005998
2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810538
7-bromo-1-(3-hydroxyphenyl)-2-[(4-methoxyphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4996012
(1S)-7-chloro-2-[3-(dimethylamino)propyl]-1-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2242541
(1R)-2-(2-methoxyethyl)-1-(3-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40851040
2-(3-hydroxypropyl)-1-(4-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3780511
3-[(1R)-1-(3-methoxyphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
CID 2143924

Frequently Asked Questions

What is the IUPAC name of (1R)-7-bromo-2-(3-hydroxypropyl)-1-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1R)-7-bromo-2-(3-hydroxypropyl)-1-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 41028049) is (1R)-7-bromo-2-(3-hydroxypropyl)-1-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1R)-7-bromo-2-(3-hydroxypropyl)-1-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1R)-7-bromo-2-(3-hydroxypropyl)-1-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1cccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2CCCO)c1.
What is the InChIKey of (1R)-7-bromo-2-(3-hydroxypropyl)-1-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is ZANVYBXSZSZISV-GOSISDBHSA-N. The full InChI is InChI=1S/C21H18BrNO5/c1-27-14-5-2-4-12(10-14)18-17-19(25)15-11-13(22)6-7-16(15)28-20(17)21(26)23(18)8-3-9-24/h2,4-7,10-11,18,24H,3,8-9H2,1H3/t18-/m1/s1.
What are the key properties of (1R)-7-bromo-2-(3-hydroxypropyl)-1-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1R)-7-bromo-2-(3-hydroxypropyl)-1-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 444.28 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-7-bromo-2-(3-hydroxypropyl)-1-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 41028049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).