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

C27H23ClN2O3 — CID 4596554

IUPAC1-(4-tert-butylphenyl)-7-chloro-2-(4-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCc1ccnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3C2c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C27H23ClN2O3/c1-15-11-12-29-21(13-15)30-23(16-5-7-17(8-6-16)27(2,3)4)22-24(31)19-14-18(28)9-10-20(19)33-25(22)26(30)32/h5-14,23H,1-4H3
InChIKeyBHRPOZIQBVUJMN-UHFFFAOYSA-N
MW458.95 g/mol
LogP6.20
Rot. Bonds2

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

1-(4-tert-butylphenyl)-7-chloro-2-(4-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4596554) has the molecular formula C27H23ClN2O3 and a molecular weight of 458.95 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-7-chloro-2-(4-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-7-chloro-2-(4-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID4596554
Molecular FormulaC27H23ClN2O3
Molecular Weight458.95 g/mol
Exact Mass458.14
IUPAC Name1-(4-tert-butylphenyl)-7-chloro-2-(4-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCc1ccnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3C2c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C27H23ClN2O3/c1-15-11-12-29-21(13-15)30-23(16-5-7-17(8-6-16)27(2,3)4)22-24(31)19-14-18(28)9-10-20(19)33-25(22)26(30)32/h5-14,23H,1-4H3
InChIKeyBHRPOZIQBVUJMN-UHFFFAOYSA-N
XLogP6.20
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.95
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-tert-butylphenyl)-7-chloro-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3662182
(1R)-7-methyl-1-(4-methylphenyl)-2-(4-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 7530316
7-chloro-2-(4-methyl-2-pyridinyl)-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819526
(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
7-chloro-1-(4-methylphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3876919
7-chloro-1-(3-methoxyphenyl)-2-(4-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4013762
7-chloro-1-(2-fluorophenyl)-2-(4-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3744181
1-(4-tert-butylphenyl)-7-chloro-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 5014741
1-(4-tert-butylphenyl)-2-(3-chlorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18857546
7-chloro-1-(3-methoxy-4-phenylmethoxyphenyl)-2-(4-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819530
1-(4-tert-butylphenyl)-7-fluoro-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4708870
1-(4-tert-butylphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3333231

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-7-chloro-2-(4-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 1-(4-tert-butylphenyl)-7-chloro-2-(4-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4596554) is 1-(4-tert-butylphenyl)-7-chloro-2-(4-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 1-(4-tert-butylphenyl)-7-chloro-2-(4-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-(4-tert-butylphenyl)-7-chloro-2-(4-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is Cc1ccnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3C2c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 1-(4-tert-butylphenyl)-7-chloro-2-(4-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is BHRPOZIQBVUJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O3/c1-15-11-12-29-21(13-15)30-23(16-5-7-17(8-6-16)27(2,3)4)22-24(31)19-14-18(28)9-10-20(19)33-25(22)26(30)32/h5-14,23H,1-4H3.
What are the key properties of 1-(4-tert-butylphenyl)-7-chloro-2-(4-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-(4-tert-butylphenyl)-7-chloro-2-(4-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 458.95 g/mol, XLogP of 6.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-7-chloro-2-(4-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4596554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).