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

C28H25NO5 — CID 2144062

IUPAC(1S)-1-(3-ethoxy-4-hydroxyphenyl)-7-methyl-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCOc1cc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccc(C)cc2)ccc1O
InChIInChI=1S/C28H25NO5/c1-4-33-23-14-19(10-11-21(23)30)25-24-26(31)20-13-17(3)7-12-22(20)34-27(24)28(32)29(25)15-18-8-5-16(2)6-9-18/h5-14,25,30H,4,15H2,1-3H3/t25-/m0/s1
InChIKeyPDYYSTOWDYYKMR-VWLOTQADSA-N
MW455.51 g/mol
LogP5.26
Rot. Bonds5

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

(1S)-1-(3-ethoxy-4-hydroxyphenyl)-7-methyl-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 2144062) has the molecular formula C28H25NO5 and a molecular weight of 455.51 g/mol. Its IUPAC name is (1S)-1-(3-ethoxy-4-hydroxyphenyl)-7-methyl-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1S)-1-(3-ethoxy-4-hydroxyphenyl)-7-methyl-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID2144062
Molecular FormulaC28H25NO5
Molecular Weight455.51 g/mol
Exact Mass455.17
IUPAC Name(1S)-1-(3-ethoxy-4-hydroxyphenyl)-7-methyl-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCOc1cc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccc(C)cc2)ccc1O
InChIInChI=1S/C28H25NO5/c1-4-33-23-14-19(10-11-21(23)30)25-24-26(31)20-13-17(3)7-12-22(20)34-27(24)28(32)29(25)15-18-8-5-16(2)6-9-18/h5-14,25,30H,4,15H2,1-3H3/t25-/m0/s1
InChIKeyPDYYSTOWDYYKMR-VWLOTQADSA-N
XLogP5.26
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-1-(3-ethoxy-4-hydroxyphenyl)-7-fluoro-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2144298
(1S)-1-(3-ethoxy-4-hydroxyphenyl)-2-(2-methoxyethyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40722140
7-bromo-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810665
1-(4-butoxy-3-ethoxyphenyl)-7-chloro-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810178
7-methyl-2-[(4-methylphenyl)methyl]-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809799
7-methyl-2-[(4-methylphenyl)methyl]-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809806
7-chloro-1-(3-ethoxy-4-hydroxyphenyl)-2-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853255
2-benzyl-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809926
2-[(2-chlorophenyl)methyl]-1-(3,4-diethoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809899
2-benzyl-7-methyl-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3844577
(1S)-1-(4-hydroxy-3-methoxyphenyl)-7-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40841816
1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809849

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-ethoxy-4-hydroxyphenyl)-7-methyl-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1S)-1-(3-ethoxy-4-hydroxyphenyl)-7-methyl-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 2144062) is (1S)-1-(3-ethoxy-4-hydroxyphenyl)-7-methyl-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1S)-1-(3-ethoxy-4-hydroxyphenyl)-7-methyl-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1S)-1-(3-ethoxy-4-hydroxyphenyl)-7-methyl-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCOc1cc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccc(C)cc2)ccc1O.
What is the InChIKey of (1S)-1-(3-ethoxy-4-hydroxyphenyl)-7-methyl-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is PDYYSTOWDYYKMR-VWLOTQADSA-N. The full InChI is InChI=1S/C28H25NO5/c1-4-33-23-14-19(10-11-21(23)30)25-24-26(31)20-13-17(3)7-12-22(20)34-27(24)28(32)29(25)15-18-8-5-16(2)6-9-18/h5-14,25,30H,4,15H2,1-3H3/t25-/m0/s1.
What are the key properties of (1S)-1-(3-ethoxy-4-hydroxyphenyl)-7-methyl-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1S)-1-(3-ethoxy-4-hydroxyphenyl)-7-methyl-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 455.51 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-ethoxy-4-hydroxyphenyl)-7-methyl-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 2144062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).