2-(1,1-dioxothiolan-3-yl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C27H29NO7S — CID 19120462

IUPAC2-(1,1-dioxothiolan-3-yl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1cc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2C2CCS(=O)(=O)C2)ccc1OCC(C)C
InChIInChI=1S/C27H29NO7S/c1-15(2)13-34-21-8-6-17(12-22(21)33-4)24-23-25(29)19-11-16(3)5-7-20(19)35-26(23)27(30)28(24)18-9-10-36(31,32)14-18/h5-8,11-12,15,18,24H,9-10,13-14H2,1-4H3
InChIKeyYHQNIMXNVNEGQW-UHFFFAOYSA-N
MW511.60 g/mol
LogP3.88
Rot. Bonds6

About 2-(1,1-dioxothiolan-3-yl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(1,1-dioxothiolan-3-yl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 19120462) has the molecular formula C27H29NO7S and a molecular weight of 511.60 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID19120462
Molecular FormulaC27H29NO7S
Molecular Weight511.60 g/mol
Exact Mass511.17
IUPAC Name2-(1,1-dioxothiolan-3-yl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1cc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2C2CCS(=O)(=O)C2)ccc1OCC(C)C
InChIInChI=1S/C27H29NO7S/c1-15(2)13-34-21-8-6-17(12-22(21)33-4)24-23-25(29)19-11-16(3)5-7-20(19)35-26(23)27(30)28(24)18-9-10-36(31,32)14-18/h5-8,11-12,15,18,24H,9-10,13-14H2,1-4H3
InChIKeyYHQNIMXNVNEGQW-UHFFFAOYSA-N
XLogP3.88
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
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-(3-methoxy-4-prop-2-enoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120621
1-[3-methoxy-4-(2-methylpropoxy)phenyl]-7-methyl-2-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853964
1-(3,4-dichlorophenyl)-2-(1,1-dioxothiolan-3-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120415
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
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
(1R)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-7-methyl-2-[[(2S)-oxolan-2-yl]methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2023225
2-(1,1-dioxothiolan-3-yl)-7-methyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120442
1-[3-methoxy-4-(2-methylpropoxy)phenyl]-7-methyl-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706685
7-chloro-2-(1,1-dioxothiolan-3-yl)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19120503
(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-(2-methylpropoxy)phenyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 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) is 2-(1,1-dioxothiolan-3-yl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-7-methyl-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-(2-methylpropoxy)phenyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1cc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2C2CCS(=O)(=O)C2)ccc1OCC(C)C.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is YHQNIMXNVNEGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO7S/c1-15(2)13-34-21-8-6-17(12-22(21)33-4)24-23-25(29)19-11-16(3)5-7-20(19)35-26(23)27(30)28(24)18-9-10-36(31,32)14-18/h5-8,11-12,15,18,24H,9-10,13-14H2,1-4H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-(1,1-dioxothiolan-3-yl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 511.60 g/mol, XLogP of 3.88, 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-(2-methylpropoxy)phenyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 19120462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).