(1R)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C21H18BrNO6 — CID 27316461

IUPAC(1R)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCO)cc(Br)c1O
InChIInChI=1S/C21H18BrNO6/c1-28-15-10-11(9-13(22)19(15)26)17-16-18(25)12-5-2-3-6-14(12)29-20(16)21(27)23(17)7-4-8-24/h2-3,5-6,9-10,17,24,26H,4,7-8H2,1H3/t17-/m1/s1
InChIKeyAACUQLIRSIPMFP-QGZVFWFLSA-N
MW460.28 g/mol
LogP3.20
Rot. Bonds5

About (1R)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1R)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 27316461) has the molecular formula C21H18BrNO6 and a molecular weight of 460.28 g/mol. Its IUPAC name is (1R)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1R)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID27316461
Molecular FormulaC21H18BrNO6
Molecular Weight460.28 g/mol
Exact Mass459.03
IUPAC Name(1R)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCO)cc(Br)c1O
InChIInChI=1S/C21H18BrNO6/c1-28-15-10-11(9-13(22)19(15)26)17-16-18(25)12-5-2-3-6-14(12)29-20(16)21(27)23(17)7-4-8-24/h2-3,5-6,9-10,17,24,26H,4,7-8H2,1H3/t17-/m1/s1
InChIKeyAACUQLIRSIPMFP-QGZVFWFLSA-N
XLogP3.20
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.28
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[(4-fluorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 5144803
1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18852470
(1S)-2-(3-hydroxypropyl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40850914
(1R)-1-(4-bromophenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27316263
3-[(1S)-3,9-dioxo-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
CID 2059442
2-(2-phenylethyl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3395784
1-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,7-dimethyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820505
1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706865
1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-[2-(diethylamino)ethyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705338
1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-chloro-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2954803
1-(3,4-dimethoxyphenyl)-2-(3-methoxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706307
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820012

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1R)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 27316461) is (1R)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1R)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1R)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCO)cc(Br)c1O.
What is the InChIKey of (1R)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is AACUQLIRSIPMFP-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H18BrNO6/c1-28-15-10-11(9-13(22)19(15)26)17-16-18(25)12-5-2-3-6-14(12)29-20(16)21(27)23(17)7-4-8-24/h2-3,5-6,9-10,17,24,26H,4,7-8H2,1H3/t17-/m1/s1.
What are the key properties of (1R)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1R)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 460.28 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 27316461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).