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

C25H18ClNO4 — CID 2144422

IUPAC(1S)-7-chloro-1-(4-hydroxyphenyl)-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCc1ccc(CN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(O)cc2)cc1
InChIInChI=1S/C25H18ClNO4/c1-14-2-4-15(5-3-14)13-27-22(16-6-9-18(28)10-7-16)21-23(29)19-12-17(26)8-11-20(19)31-24(21)25(27)30/h2-12,22,28H,13H2,1H3/t22-/m0/s1
InChIKeyBNPAHEIGFGHDEQ-QFIPXVFZSA-N
MW431.88 g/mol
LogP5.21
Rot. Bonds3

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

(1S)-7-chloro-1-(4-hydroxyphenyl)-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 2144422) has the molecular formula C25H18ClNO4 and a molecular weight of 431.88 g/mol. Its IUPAC name is (1S)-7-chloro-1-(4-hydroxyphenyl)-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1S)-7-chloro-1-(4-hydroxyphenyl)-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID2144422
Molecular FormulaC25H18ClNO4
Molecular Weight431.88 g/mol
Exact Mass431.09
IUPAC Name(1S)-7-chloro-1-(4-hydroxyphenyl)-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCc1ccc(CN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(O)cc2)cc1
InChIInChI=1S/C25H18ClNO4/c1-14-2-4-15(5-3-14)13-27-22(16-6-9-18(28)10-7-16)21-23(29)19-12-17(26)8-11-20(19)31-24(21)25(27)30/h2-12,22,28H,13H2,1H3/t22-/m0/s1
InChIKeyBNPAHEIGFGHDEQ-QFIPXVFZSA-N
XLogP5.21
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.88
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-7-chloro-1-(4-hydroxyphenyl)-2-[(4-methoxyphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2144291
2-benzyl-1-(4-hydroxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 5070099
2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2959051
1-(4-chlorophenyl)-2-[(4-fluorophenyl)methyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809737
7-chloro-1-(4-methylphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3790908
7-chloro-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809974
1-(4-chlorophenyl)-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4678491
(1R)-7-chloro-2-(furan-2-ylmethyl)-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27308706
2-benzyl-7-methyl-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3844577
7-chloro-1-(4-hydroxyphenyl)-2-(2-methoxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706113
7-chloro-1-(4-methylphenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4309891
7-chloro-1-(4-hydroxyphenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706688

Frequently Asked Questions

What is the IUPAC name of (1S)-7-chloro-1-(4-hydroxyphenyl)-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1S)-7-chloro-1-(4-hydroxyphenyl)-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 2144422) is (1S)-7-chloro-1-(4-hydroxyphenyl)-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1S)-7-chloro-1-(4-hydroxyphenyl)-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1S)-7-chloro-1-(4-hydroxyphenyl)-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is Cc1ccc(CN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(O)cc2)cc1.
What is the InChIKey of (1S)-7-chloro-1-(4-hydroxyphenyl)-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is BNPAHEIGFGHDEQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H18ClNO4/c1-14-2-4-15(5-3-14)13-27-22(16-6-9-18(28)10-7-16)21-23(29)19-12-17(26)8-11-20(19)31-24(21)25(27)30/h2-12,22,28H,13H2,1H3/t22-/m0/s1.
What are the key properties of (1S)-7-chloro-1-(4-hydroxyphenyl)-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1S)-7-chloro-1-(4-hydroxyphenyl)-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 431.88 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-7-chloro-1-(4-hydroxyphenyl)-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 2144422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).