methyl 3-[3-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]-3-(2,3,4-trimethoxyphenyl)propanoate

C28H34N2O7 — CID 91637720

IUPACmethyl 3-[3-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]-3-(2,3,4-trimethoxyphenyl)propanoate
SMILESCOC(=O)CC(c1ccc(OC)c(OC)c1OC)c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O
InChIInChI=1S/C28H34N2O7/c1-28(2)12-11-17-13-16(7-9-21(17)37-28)14-20-24(27(32)30-29-20)19(15-23(31)34-4)18-8-10-22(33-3)26(36-6)25(18)35-5/h7-10,13,19H,11-12,14-15H2,1-6H3,(H2,29,30,32)
InChIKeyPRVIRWMDBDYODR-UHFFFAOYSA-N
MW510.59 g/mol
LogP4.12
Rot. Bonds9

About methyl 3-[3-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]-3-(2,3,4-trimethoxyphenyl)propanoate

methyl 3-[3-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]-3-(2,3,4-trimethoxyphenyl)propanoate (PubChem CID 91637720) has the molecular formula C28H34N2O7 and a molecular weight of 510.59 g/mol. Its IUPAC name is methyl 3-[3-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]-3-(2,3,4-trimethoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]-3-(2,3,4-trimethoxyphenyl)propanoate
PubChem CID91637720
Molecular FormulaC28H34N2O7
Molecular Weight510.59 g/mol
Exact Mass510.24
IUPAC Namemethyl 3-[3-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]-3-(2,3,4-trimethoxyphenyl)propanoate
SMILESCOC(=O)CC(c1ccc(OC)c(OC)c1OC)c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O
InChIInChI=1S/C28H34N2O7/c1-28(2)12-11-17-13-16(7-9-21(17)37-28)14-20-24(27(32)30-29-20)19(15-23(31)34-4)18-8-10-22(33-3)26(36-6)25(18)35-5/h7-10,13,19H,11-12,14-15H2,1-6H3,(H2,29,30,32)
InChIKeyPRVIRWMDBDYODR-UHFFFAOYSA-N
XLogP4.12
TPSA111.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[3-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]-3-(2,3,4-trimethoxyphenyl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]-3-(2,3,4-trimethoxyphenyl)propanoate?
The IUPAC name of methyl 3-[3-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]-3-(2,3,4-trimethoxyphenyl)propanoate (CID 91637720) is methyl 3-[3-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]-3-(2,3,4-trimethoxyphenyl)propanoate.
What is the SMILES notation for methyl 3-[3-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]-3-(2,3,4-trimethoxyphenyl)propanoate?
The canonical SMILES for methyl 3-[3-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]-3-(2,3,4-trimethoxyphenyl)propanoate is COC(=O)CC(c1ccc(OC)c(OC)c1OC)c1c(Cc2ccc3c(c2)CCC(C)(C)O3)[nH][nH]c1=O.
What is the InChIKey of methyl 3-[3-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]-3-(2,3,4-trimethoxyphenyl)propanoate?
The InChIKey is PRVIRWMDBDYODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O7/c1-28(2)12-11-17-13-16(7-9-21(17)37-28)14-20-24(27(32)30-29-20)19(15-23(31)34-4)18-8-10-22(33-3)26(36-6)25(18)35-5/h7-10,13,19H,11-12,14-15H2,1-6H3,(H2,29,30,32).
What are the key properties of methyl 3-[3-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]-3-(2,3,4-trimethoxyphenyl)propanoate?
methyl 3-[3-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]-3-(2,3,4-trimethoxyphenyl)propanoate has a molecular weight of 510.59 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methyl]-5-oxo-1,2-dihydropyrazol-4-yl]-3-(2,3,4-trimethoxyphenyl)propanoate is sourced from PubChem (CID 91637720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).