2-(1,1-dioxothiolan-3-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C31H29NO7S — CID 19120542

IUPAC2-(1,1-dioxothiolan-3-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1cc(C2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2C2CCS(=O)(=O)C2)ccc1OCc1ccccc1
InChIInChI=1S/C31H29NO7S/c1-18-13-19(2)29-23(14-18)28(33)26-27(32(31(34)30(26)39-29)22-11-12-40(35,36)17-22)21-9-10-24(25(15-21)37-3)38-16-20-7-5-4-6-8-20/h4-10,13-15,22,27H,11-12,16-17H2,1-3H3
InChIKeyGUBYXJWILWVOLC-UHFFFAOYSA-N
MW559.64 g/mol
LogP4.73
Rot. Bonds6

About 2-(1,1-dioxothiolan-3-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(1,1-dioxothiolan-3-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 19120542) has the molecular formula C31H29NO7S and a molecular weight of 559.64 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID19120542
Molecular FormulaC31H29NO7S
Molecular Weight559.64 g/mol
Exact Mass559.17
IUPAC Name2-(1,1-dioxothiolan-3-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1cc(C2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2C2CCS(=O)(=O)C2)ccc1OCc1ccccc1
InChIInChI=1S/C31H29NO7S/c1-18-13-19(2)29-23(14-18)28(33)26-27(32(31(34)30(26)39-29)22-11-12-40(35,36)17-22)21-9-10-24(25(15-21)37-3)38-16-20-7-5-4-6-8-20/h4-10,13-15,22,27H,11-12,16-17H2,1-3H3
InChIKeyGUBYXJWILWVOLC-UHFFFAOYSA-N
XLogP4.73
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.64
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-hydroxypropyl)-1-(3-methoxy-4-phenylmethoxyphenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18880576
1-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120544
2-(1,1-dioxothiolan-3-yl)-1-(4-ethoxy-3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120582
2-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120521
1-(3-methoxy-4-phenylmethoxyphenyl)-5,7-dimethyl-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18880816
2-(1,1-dioxothiolan-3-yl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120462
2-(1,1-dioxothiolan-3-yl)-1-(3-methoxy-4-prop-2-enoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120621
2-benzyl-1-(3,4-dimethoxyphenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18880950
1-(3-ethoxy-4-phenylmethoxyphenyl)-5,7-dimethyl-2-propyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18880731
7-chloro-2-(1,1-dioxothiolan-3-yl)-1-(4-ethoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120471
2-(1,1-dioxothiolan-3-yl)-1-(4-hydroxy-3-methoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120586
(1R)-2-[(3R)-1,1-dioxothiolan-3-yl]-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40872167

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 19120542) is 2-(1,1-dioxothiolan-3-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1cc(C2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2C2CCS(=O)(=O)C2)ccc1OCc1ccccc1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is GUBYXJWILWVOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO7S/c1-18-13-19(2)29-23(14-18)28(33)26-27(32(31(34)30(26)39-29)22-11-12-40(35,36)17-22)21-9-10-24(25(15-21)37-3)38-16-20-7-5-4-6-8-20/h4-10,13-15,22,27H,11-12,16-17H2,1-3H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-(1,1-dioxothiolan-3-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 559.64 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 19120542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).