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

C23H14BrClN2O5 — CID 1405557

IUPAC(1S)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(5-chloro-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(Cl)cn2)cc(Br)c1O
InChIInChI=1S/C23H14BrClN2O5/c1-31-16-9-11(8-14(24)21(16)29)19-18-20(28)13-4-2-3-5-15(13)32-22(18)23(30)27(19)17-7-6-12(25)10-26-17/h2-10,19,29H,1H3/t19-/m0/s1
InChIKeyXZOZWNARAZXDNI-IBGZPJMESA-N
MW513.73 g/mol
LogP5.07
Rot. Bonds3

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

(1S)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(5-chloro-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 1405557) has the molecular formula C23H14BrClN2O5 and a molecular weight of 513.73 g/mol. Its IUPAC name is (1S)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(5-chloro-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1S)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(5-chloro-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID1405557
Molecular FormulaC23H14BrClN2O5
Molecular Weight513.73 g/mol
Exact Mass511.98
IUPAC Name(1S)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(5-chloro-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(Cl)cn2)cc(Br)c1O
InChIInChI=1S/C23H14BrClN2O5/c1-31-16-9-11(8-14(24)21(16)29)19-18-20(28)13-4-2-3-5-15(13)32-22(18)23(30)27(19)17-7-6-12(25)10-26-17/h2-10,19,29H,1H3/t19-/m0/s1
InChIKeyXZOZWNARAZXDNI-IBGZPJMESA-N
XLogP5.07
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.73
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-chloro-2-(5-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4709177
(1S)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 1398900
1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18852470
2-(5-chloro-2-pyridinyl)-1-(3-methoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819144
7-bromo-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4708788
(1S)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-chloro-2-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27108840
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
2-(5-chloro-2-pyridinyl)-1-(4-ethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3529831
1-(3-chlorophenyl)-2-(5-chloro-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4254732
1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(3-bromophenyl)-7-chloro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853479
2-(5-chloro-2-pyridinyl)-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 5238749
2-(5-chloro-2-pyridinyl)-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4563275

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(5-chloro-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1S)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(5-chloro-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 1405557) is (1S)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(5-chloro-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1S)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(5-chloro-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1S)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(5-chloro-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(Cl)cn2)cc(Br)c1O.
What is the InChIKey of (1S)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(5-chloro-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is XZOZWNARAZXDNI-IBGZPJMESA-N. The full InChI is InChI=1S/C23H14BrClN2O5/c1-31-16-9-11(8-14(24)21(16)29)19-18-20(28)13-4-2-3-5-15(13)32-22(18)23(30)27(19)17-7-6-12(25)10-26-17/h2-10,19,29H,1H3/t19-/m0/s1.
What are the key properties of (1S)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(5-chloro-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1S)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(5-chloro-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 513.73 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(5-chloro-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 1405557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).