(1S)-7-chloro-2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C27H22ClNO6 — CID 2032892

IUPAC(1S)-7-chloro-2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1ccc(CCN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2cccc(O)c2)cc1OC
InChIInChI=1S/C27H22ClNO6/c1-33-21-8-6-15(12-22(21)34-2)10-11-29-24(16-4-3-5-18(30)13-16)23-25(31)19-14-17(28)7-9-20(19)35-26(23)27(29)32/h3-9,12-14,24,30H,10-11H2,1-2H3/t24-/m0/s1
InChIKeyDTMYXPOEWREOCF-DEOSSOPVSA-N
MW491.93 g/mol
LogP4.96
Rot. Bonds6

About (1S)-7-chloro-2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1S)-7-chloro-2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 2032892) has the molecular formula C27H22ClNO6 and a molecular weight of 491.93 g/mol. Its IUPAC name is (1S)-7-chloro-2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1S)-7-chloro-2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID2032892
Molecular FormulaC27H22ClNO6
Molecular Weight491.93 g/mol
Exact Mass491.11
IUPAC Name(1S)-7-chloro-2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1ccc(CCN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2cccc(O)c2)cc1OC
InChIInChI=1S/C27H22ClNO6/c1-33-21-8-6-15(12-22(21)34-2)10-11-29-24(16-4-3-5-18(30)13-16)23-25(31)19-14-17(28)7-9-20(19)35-26(23)27(29)32/h3-9,12-14,24,30H,10-11H2,1-2H3/t24-/m0/s1
InChIKeyDTMYXPOEWREOCF-DEOSSOPVSA-N
XLogP4.96
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.93
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-chloro-2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4046348
(1R)-7-chloro-1-(3-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27316067
7-chloro-2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-hydroxyphenyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4972905
(1R)-1-(3-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2009071
7-chloro-1-(3-chlorophenyl)-2-[2-(4-methoxyphenyl)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3494353
(1S)-7-chloro-1-(3-methoxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2014395
(1S)-7-chloro-2-[3-(dimethylamino)propyl]-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40728678
7-chloro-2-[2-(dimethylamino)ethyl]-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705831
7-chloro-1-(3,4-dimethoxyphenyl)-2-(2-morpholin-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4709297
2-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2963589
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820012
7-chloro-1-(4-chlorophenyl)-2-[2-(4-methoxyphenyl)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3501356

Frequently Asked Questions

What is the IUPAC name of (1S)-7-chloro-2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1S)-7-chloro-2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 2032892) is (1S)-7-chloro-2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1S)-7-chloro-2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1S)-7-chloro-2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1ccc(CCN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2cccc(O)c2)cc1OC.
What is the InChIKey of (1S)-7-chloro-2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is DTMYXPOEWREOCF-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H22ClNO6/c1-33-21-8-6-15(12-22(21)34-2)10-11-29-24(16-4-3-5-18(30)13-16)23-25(31)19-14-17(28)7-9-20(19)35-26(23)27(29)32/h3-9,12-14,24,30H,10-11H2,1-2H3/t24-/m0/s1.
What are the key properties of (1S)-7-chloro-2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1S)-7-chloro-2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 491.93 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-7-chloro-2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 2032892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).