(1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-tert-butylphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione

C29H24FNO5 — CID 2214001

IUPAC(1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-tert-butylphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCC(C)(C)c1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C29H24FNO5/c1-29(2,3)18-7-5-17(6-8-18)25-24-26(32)20-13-19(30)9-11-21(20)36-27(24)28(33)31(25)14-16-4-10-22-23(12-16)35-15-34-22/h4-13,25H,14-15H2,1-3H3/t25-/m0/s1
InChIKeyPCELDOITYMCVPK-VWLOTQADSA-N
MW485.51 g/mol
LogP5.70
Rot. Bonds3

About (1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-tert-butylphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-tert-butylphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 2214001) has the molecular formula C29H24FNO5 and a molecular weight of 485.51 g/mol. Its IUPAC name is (1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-tert-butylphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-tert-butylphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID2214001
Molecular FormulaC29H24FNO5
Molecular Weight485.51 g/mol
Exact Mass485.16
IUPAC Name(1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-tert-butylphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCC(C)(C)c1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C29H24FNO5/c1-29(2,3)18-7-5-17(6-8-18)25-24-26(32)20-13-19(30)9-11-21(20)36-27(24)28(33)31(25)14-16-4-10-22-23(12-16)35-15-34-22/h4-13,25H,14-15H2,1-3H3/t25-/m0/s1
InChIKeyPCELDOITYMCVPK-VWLOTQADSA-N
XLogP5.70
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.51
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzodioxol-5-ylmethyl)-7-fluoro-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3611906
2-(1,3-benzodioxol-5-ylmethyl)-1-(4-butoxyphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3611907
2-(1,3-benzodioxol-5-ylmethyl)-7-fluoro-1-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3264615
(1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-fluoro-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2213994
2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2959051
(1R)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 1299135
(1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2214464
2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4134354
2-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2960551
1-(4-tert-butylphenyl)-7-fluoro-2-(2-hydroxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3845359
methyl 4-[(1S)-2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 2213763
2-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809855

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-tert-butylphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-tert-butylphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 2214001) is (1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-tert-butylphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-tert-butylphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-tert-butylphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione is CC(C)(C)c1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-tert-butylphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is PCELDOITYMCVPK-VWLOTQADSA-N. The full InChI is InChI=1S/C29H24FNO5/c1-29(2,3)18-7-5-17(6-8-18)25-24-26(32)20-13-19(30)9-11-21(20)36-27(24)28(33)31(25)14-16-4-10-22-23(12-16)35-15-34-22/h4-13,25H,14-15H2,1-3H3/t25-/m0/s1.
What are the key properties of (1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-tert-butylphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-tert-butylphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 485.51 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-tert-butylphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 2214001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).