(1S)-1-(4-tert-butylphenyl)-7-chloro-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C25H21ClN2O4 — CID 2012883

IUPAC(1S)-1-(4-tert-butylphenyl)-7-chloro-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCc1cc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(C(C)(C)C)cc2)no1
InChIInChI=1S/C25H21ClN2O4/c1-13-11-19(27-32-13)28-21(14-5-7-15(8-6-14)25(2,3)4)20-22(29)17-12-16(26)9-10-18(17)31-23(20)24(28)30/h5-12,21H,1-4H3/t21-/m0/s1
InChIKeyUOGQCQOPXUFDSI-NRFANRHFSA-N
MW448.91 g/mol
LogP5.79
Rot. Bonds2

About (1S)-1-(4-tert-butylphenyl)-7-chloro-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1S)-1-(4-tert-butylphenyl)-7-chloro-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 2012883) has the molecular formula C25H21ClN2O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is (1S)-1-(4-tert-butylphenyl)-7-chloro-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1S)-1-(4-tert-butylphenyl)-7-chloro-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID2012883
Molecular FormulaC25H21ClN2O4
Molecular Weight448.91 g/mol
Exact Mass448.12
IUPAC Name(1S)-1-(4-tert-butylphenyl)-7-chloro-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCc1cc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(C(C)(C)C)cc2)no1
InChIInChI=1S/C25H21ClN2O4/c1-13-11-19(27-32-13)28-21(14-5-7-15(8-6-14)25(2,3)4)20-22(29)17-12-16(26)9-10-18(17)31-23(20)24(28)30/h5-12,21H,1-4H3/t21-/m0/s1
InChIKeyUOGQCQOPXUFDSI-NRFANRHFSA-N
XLogP5.79
TPSA76.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.91
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S)-1-(4-tert-butylphenyl)-7-chloro-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione with MolForge

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Related Compounds

1-(4-bromophenyl)-7-chloro-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3927226
(1S)-7-chloro-1-(4-methoxyphenyl)-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2009540
1-(4-tert-butylphenyl)-7-chloro-2-(4-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4596554
1-(4-tert-butylphenyl)-7-chloro-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3662182
(1S)-7-chloro-1-(2-fluorophenyl)-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40653248
(1S)-1-(3-chlorophenyl)-7-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2143651
(1S)-7-methyl-2-(5-methyl-1,2-oxazol-3-yl)-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 7598668
7-bromo-2-(5-methyl-1,2-oxazol-3-yl)-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4892209
(1R)-7-chloro-2-(5-methyl-1,2-oxazol-3-yl)-1-(2,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 41075884
1-(4-tert-butylphenyl)-7-chloro-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 5014741
(1R)-1-(3-chlorophenyl)-6,7-dimethyl-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 41091724
1-(3,4-dichlorophenyl)-6,7-dimethyl-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4911918

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-tert-butylphenyl)-7-chloro-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1S)-1-(4-tert-butylphenyl)-7-chloro-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 2012883) is (1S)-1-(4-tert-butylphenyl)-7-chloro-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1S)-1-(4-tert-butylphenyl)-7-chloro-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1S)-1-(4-tert-butylphenyl)-7-chloro-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is Cc1cc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(C(C)(C)C)cc2)no1.
What is the InChIKey of (1S)-1-(4-tert-butylphenyl)-7-chloro-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is UOGQCQOPXUFDSI-NRFANRHFSA-N. The full InChI is InChI=1S/C25H21ClN2O4/c1-13-11-19(27-32-13)28-21(14-5-7-15(8-6-14)25(2,3)4)20-22(29)17-12-16(26)9-10-18(17)31-23(20)24(28)30/h5-12,21H,1-4H3/t21-/m0/s1.
What are the key properties of (1S)-1-(4-tert-butylphenyl)-7-chloro-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1S)-1-(4-tert-butylphenyl)-7-chloro-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 448.91 g/mol, XLogP of 5.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-tert-butylphenyl)-7-chloro-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 2012883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).