7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(2-hydroxyethyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C27H30ClNO6 — CID 18882107

IUPAC7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(2-hydroxyethyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCOc1cc(C2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2CCO)ccc1OCCC(C)C
InChIInChI=1S/C27H30ClNO6/c1-5-33-22-13-17(6-7-20(22)34-11-8-15(2)3)24-23-25(31)18-14-19(28)16(4)12-21(18)35-26(23)27(32)29(24)9-10-30/h6-7,12-15,24,30H,5,8-11H2,1-4H3
InChIKeyZWDRZHKCHCVZGG-UHFFFAOYSA-N
MW499.99 g/mol
LogP5.12
Rot. Bonds9

About 7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(2-hydroxyethyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(2-hydroxyethyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18882107) has the molecular formula C27H30ClNO6 and a molecular weight of 499.99 g/mol. Its IUPAC name is 7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(2-hydroxyethyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(2-hydroxyethyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID18882107
Molecular FormulaC27H30ClNO6
Molecular Weight499.99 g/mol
Exact Mass499.18
IUPAC Name7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(2-hydroxyethyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCOc1cc(C2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2CCO)ccc1OCCC(C)C
InChIInChI=1S/C27H30ClNO6/c1-5-33-22-13-17(6-7-20(22)34-11-8-15(2)3)24-23-25(31)18-14-19(28)16(4)12-21(18)35-26(23)27(32)29(24)9-10-30/h6-7,12-15,24,30H,5,8-11H2,1-4H3
InChIKeyZWDRZHKCHCVZGG-UHFFFAOYSA-N
XLogP5.12
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.99
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-butyl-7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882340
7-chloro-1-(3-ethoxy-4-propoxyphenyl)-2-(2-hydroxyethyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882102
7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-6-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882873
(1R)-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(2-hydroxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27350301
1-(4-butoxy-3-ethoxyphenyl)-7-chloro-6-methyl-2-propyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882288
7-chloro-1-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882841
2-butyl-7-chloro-1-(4-ethoxy-3-methoxyphenyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882306
7-chloro-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(2-methoxyethyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882190
7-chloro-2-[(2-chlorophenyl)methyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882611
7-chloro-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(3-methoxypropyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882237
7-chloro-1-(3-ethoxy-4-propoxyphenyl)-2-[(4-fluorophenyl)methyl]-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882675
7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18879708

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(2-hydroxyethyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(2-hydroxyethyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18882107) is 7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(2-hydroxyethyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(2-hydroxyethyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(2-hydroxyethyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCOc1cc(C2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2CCO)ccc1OCCC(C)C.
What is the InChIKey of 7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(2-hydroxyethyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is ZWDRZHKCHCVZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClNO6/c1-5-33-22-13-17(6-7-20(22)34-11-8-15(2)3)24-23-25(31)18-14-19(28)16(4)12-21(18)35-26(23)27(32)29(24)9-10-30/h6-7,12-15,24,30H,5,8-11H2,1-4H3.
What are the key properties of 7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(2-hydroxyethyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(2-hydroxyethyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 499.99 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(2-hydroxyethyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18882107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).