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

C27H22FNO5 — CID 2144298

IUPAC(1S)-1-(3-ethoxy-4-hydroxyphenyl)-7-fluoro-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCOc1cc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc(C)cc2)ccc1O
InChIInChI=1S/C27H22FNO5/c1-3-33-22-12-17(8-10-20(22)30)24-23-25(31)19-13-18(28)9-11-21(19)34-26(23)27(32)29(24)14-16-6-4-15(2)5-7-16/h4-13,24,30H,3,14H2,1-2H3/t24-/m0/s1
InChIKeyBUWRCVGRZYNKBC-DEOSSOPVSA-N
MW459.47 g/mol
LogP5.09
Rot. Bonds5

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

(1S)-1-(3-ethoxy-4-hydroxyphenyl)-7-fluoro-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 2144298) has the molecular formula C27H22FNO5 and a molecular weight of 459.47 g/mol. Its IUPAC name is (1S)-1-(3-ethoxy-4-hydroxyphenyl)-7-fluoro-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1S)-1-(3-ethoxy-4-hydroxyphenyl)-7-fluoro-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID2144298
Molecular FormulaC27H22FNO5
Molecular Weight459.47 g/mol
Exact Mass459.15
IUPAC Name(1S)-1-(3-ethoxy-4-hydroxyphenyl)-7-fluoro-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCOc1cc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc(C)cc2)ccc1O
InChIInChI=1S/C27H22FNO5/c1-3-33-22-12-17(8-10-20(22)30)24-23-25(31)19-13-18(28)9-11-21(19)34-26(23)27(32)29(24)14-16-6-4-15(2)5-7-16/h4-13,24,30H,3,14H2,1-2H3/t24-/m0/s1
InChIKeyBUWRCVGRZYNKBC-DEOSSOPVSA-N
XLogP5.09
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.47
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-1-(3-ethoxy-4-hydroxyphenyl)-7-methyl-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2144062
1-(3-ethoxy-4-prop-2-enoxyphenyl)-7-fluoro-2-[(4-fluorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810402
1-(3-ethoxy-4-propoxyphenyl)-7-fluoro-2-[(4-fluorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810397
(1S)-2-benzyl-7-fluoro-1-(4-hydroxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27315202
1-(3-ethoxy-4-hydroxyphenyl)-7-fluoro-2-(2-morpholin-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4709464
1-(3-ethoxy-4-hydroxyphenyl)-7-fluoro-2-(4-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820843
1-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-fluoro-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810343
7-fluoro-1-(3-methoxy-4-phenylmethoxyphenyl)-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810334
1-(3-ethoxy-4-hydroxyphenyl)-7-fluoro-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705287
(1S)-1-(3-ethoxy-4-hydroxyphenyl)-2-(2-methoxyethyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40722140
7-fluoro-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810323
7-chloro-1-(4-ethoxy-3-methoxyphenyl)-2-[(4-fluorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810020

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-ethoxy-4-hydroxyphenyl)-7-fluoro-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1S)-1-(3-ethoxy-4-hydroxyphenyl)-7-fluoro-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 2144298) is (1S)-1-(3-ethoxy-4-hydroxyphenyl)-7-fluoro-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-fluoro-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1S)-1-(3-ethoxy-4-hydroxyphenyl)-7-fluoro-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCOc1cc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc(C)cc2)ccc1O.
What is the InChIKey of (1S)-1-(3-ethoxy-4-hydroxyphenyl)-7-fluoro-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is BUWRCVGRZYNKBC-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H22FNO5/c1-3-33-22-12-17(8-10-20(22)30)24-23-25(31)19-13-18(28)9-11-21(19)34-26(23)27(32)29(24)14-16-6-4-15(2)5-7-16/h4-13,24,30H,3,14H2,1-2H3/t24-/m0/s1.
What are the key properties of (1S)-1-(3-ethoxy-4-hydroxyphenyl)-7-fluoro-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1S)-1-(3-ethoxy-4-hydroxyphenyl)-7-fluoro-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 459.47 g/mol, XLogP of 5.09, 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-fluoro-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 2144298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).