(1S)-7-chloro-2-(2-hydroxyethyl)-6-methyl-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C26H20ClNO5 — CID 27316859

IUPAC(1S)-7-chloro-2-(2-hydroxyethyl)-6-methyl-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCc1cc2oc3c(c(=O)c2cc1Cl)[C@H](c1cccc(Oc2ccccc2)c1)N(CCO)C3=O
InChIInChI=1S/C26H20ClNO5/c1-15-12-21-19(14-20(15)27)24(30)22-23(28(10-11-29)26(31)25(22)33-21)16-6-5-9-18(13-16)32-17-7-3-2-4-8-17/h2-9,12-14,23,29H,10-11H2,1H3/t23-/m0/s1
InChIKeyPUBKKPCGICZSCL-QHCPKHFHSA-N
MW461.90 g/mol
LogP5.08
Rot. Bonds5

About (1S)-7-chloro-2-(2-hydroxyethyl)-6-methyl-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1S)-7-chloro-2-(2-hydroxyethyl)-6-methyl-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 27316859) has the molecular formula C26H20ClNO5 and a molecular weight of 461.90 g/mol. Its IUPAC name is (1S)-7-chloro-2-(2-hydroxyethyl)-6-methyl-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1S)-7-chloro-2-(2-hydroxyethyl)-6-methyl-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID27316859
Molecular FormulaC26H20ClNO5
Molecular Weight461.90 g/mol
Exact Mass461.10
IUPAC Name(1S)-7-chloro-2-(2-hydroxyethyl)-6-methyl-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCc1cc2oc3c(c(=O)c2cc1Cl)[C@H](c1cccc(Oc2ccccc2)c1)N(CCO)C3=O
InChIInChI=1S/C26H20ClNO5/c1-15-12-21-19(14-20(15)27)24(30)22-23(28(10-11-29)26(31)25(22)33-21)16-6-5-9-18(13-16)32-17-7-3-2-4-8-17/h2-9,12-14,23,29H,10-11H2,1H3/t23-/m0/s1
InChIKeyPUBKKPCGICZSCL-QHCPKHFHSA-N
XLogP5.08
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.90
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-chloro-2-(2-hydroxyethyl)-6-methyl-1-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882098
2-benzyl-6,7-dimethyl-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810811
7-chloro-2-(2-methoxyethyl)-6-methyl-1-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882185
2-benzyl-7-chloro-6-methyl-1-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882527
2-benzyl-7-chloro-1-(3-ethoxyphenyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882526
2-butyl-7-chloro-6-methyl-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882297
7-chloro-2-(2-hydroxyethyl)-6-methyl-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882112
7-chloro-2-[2-(4-methoxyphenyl)ethyl]-6-methyl-1-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882754
7-chloro-6-methyl-1-(3-phenylmethoxyphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882864
2-[(2-chlorophenyl)methyl]-7-methyl-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809795
7-chloro-1-(3-ethoxy-4-propoxyphenyl)-2-(2-hydroxyethyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882102
1-(4-butoxyphenyl)-7-chloro-2-(3-hydroxypropyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882126

Frequently Asked Questions

What is the IUPAC name of (1S)-7-chloro-2-(2-hydroxyethyl)-6-methyl-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1S)-7-chloro-2-(2-hydroxyethyl)-6-methyl-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 27316859) is (1S)-7-chloro-2-(2-hydroxyethyl)-6-methyl-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1S)-7-chloro-2-(2-hydroxyethyl)-6-methyl-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1S)-7-chloro-2-(2-hydroxyethyl)-6-methyl-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is Cc1cc2oc3c(c(=O)c2cc1Cl)[C@H](c1cccc(Oc2ccccc2)c1)N(CCO)C3=O.
What is the InChIKey of (1S)-7-chloro-2-(2-hydroxyethyl)-6-methyl-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is PUBKKPCGICZSCL-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H20ClNO5/c1-15-12-21-19(14-20(15)27)24(30)22-23(28(10-11-29)26(31)25(22)33-21)16-6-5-9-18(13-16)32-17-7-3-2-4-8-17/h2-9,12-14,23,29H,10-11H2,1H3/t23-/m0/s1.
What are the key properties of (1S)-7-chloro-2-(2-hydroxyethyl)-6-methyl-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1S)-7-chloro-2-(2-hydroxyethyl)-6-methyl-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 461.90 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-7-chloro-2-(2-hydroxyethyl)-6-methyl-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 27316859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).