[3-methoxy-4-[2,2,4-trimethyl-5-[(5-methylthiophene-2-carbonyl)oxymethyl]-1H-quinolin-6-yl]phenyl] furan-2-carboxylate

C31H29NO6S — CID 24891427

IUPAC[3-methoxy-4-[2,2,4-trimethyl-5-[(5-methylthiophene-2-carbonyl)oxymethyl]-1H-quinolin-6-yl]phenyl] furan-2-carboxylate
SMILESCOc1cc(OC(=O)c2ccco2)ccc1-c1ccc2c(c1COC(=O)c1ccc(C)s1)C(C)=CC(C)(C)N2
InChIInChI=1S/C31H29NO6S/c1-18-16-31(3,4)32-24-12-11-21(23(28(18)24)17-37-30(34)27-13-8-19(2)39-27)22-10-9-20(15-26(22)35-5)38-29(33)25-7-6-14-36-25/h6-16,32H,17H2,1-5H3
InChIKeyCCJLNHNATHYQDP-UHFFFAOYSA-N
MW543.64 g/mol
LogP7.51
Rot. Bonds7

About [3-methoxy-4-[2,2,4-trimethyl-5-[(5-methylthiophene-2-carbonyl)oxymethyl]-1H-quinolin-6-yl]phenyl] furan-2-carboxylate

[3-methoxy-4-[2,2,4-trimethyl-5-[(5-methylthiophene-2-carbonyl)oxymethyl]-1H-quinolin-6-yl]phenyl] furan-2-carboxylate (PubChem CID 24891427) has the molecular formula C31H29NO6S and a molecular weight of 543.64 g/mol. Its IUPAC name is [3-methoxy-4-[2,2,4-trimethyl-5-[(5-methylthiophene-2-carbonyl)oxymethyl]-1H-quinolin-6-yl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[3-methoxy-4-[2,2,4-trimethyl-5-[(5-methylthiophene-2-carbonyl)oxymethyl]-1H-quinolin-6-yl]phenyl] furan-2-carboxylate
PubChem CID24891427
Molecular FormulaC31H29NO6S
Molecular Weight543.64 g/mol
Exact Mass543.17
IUPAC Name[3-methoxy-4-[2,2,4-trimethyl-5-[(5-methylthiophene-2-carbonyl)oxymethyl]-1H-quinolin-6-yl]phenyl] furan-2-carboxylate
SMILESCOc1cc(OC(=O)c2ccco2)ccc1-c1ccc2c(c1COC(=O)c1ccc(C)s1)C(C)=CC(C)(C)N2
InChIInChI=1S/C31H29NO6S/c1-18-16-31(3,4)32-24-12-11-21(23(28(18)24)17-37-30(34)27-13-8-19(2)39-27)22-10-9-20(15-26(22)35-5)38-29(33)25-7-6-14-36-25/h6-16,32H,17H2,1-5H3
InChIKeyCCJLNHNATHYQDP-UHFFFAOYSA-N
XLogP7.51
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.64
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-[2,2,4-trimethyl-5-[(5-methylthiophene-2-carbonyl)oxymethyl]-1H-quinolin-6-yl]phenyl] furan-2-carboxylate?
The IUPAC name of [3-methoxy-4-[2,2,4-trimethyl-5-[(5-methylthiophene-2-carbonyl)oxymethyl]-1H-quinolin-6-yl]phenyl] furan-2-carboxylate (CID 24891427) is [3-methoxy-4-[2,2,4-trimethyl-5-[(5-methylthiophene-2-carbonyl)oxymethyl]-1H-quinolin-6-yl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [3-methoxy-4-[2,2,4-trimethyl-5-[(5-methylthiophene-2-carbonyl)oxymethyl]-1H-quinolin-6-yl]phenyl] furan-2-carboxylate?
The canonical SMILES for [3-methoxy-4-[2,2,4-trimethyl-5-[(5-methylthiophene-2-carbonyl)oxymethyl]-1H-quinolin-6-yl]phenyl] furan-2-carboxylate is COc1cc(OC(=O)c2ccco2)ccc1-c1ccc2c(c1COC(=O)c1ccc(C)s1)C(C)=CC(C)(C)N2.
What is the InChIKey of [3-methoxy-4-[2,2,4-trimethyl-5-[(5-methylthiophene-2-carbonyl)oxymethyl]-1H-quinolin-6-yl]phenyl] furan-2-carboxylate?
The InChIKey is CCJLNHNATHYQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO6S/c1-18-16-31(3,4)32-24-12-11-21(23(28(18)24)17-37-30(34)27-13-8-19(2)39-27)22-10-9-20(15-26(22)35-5)38-29(33)25-7-6-14-36-25/h6-16,32H,17H2,1-5H3.
What are the key properties of [3-methoxy-4-[2,2,4-trimethyl-5-[(5-methylthiophene-2-carbonyl)oxymethyl]-1H-quinolin-6-yl]phenyl] furan-2-carboxylate?
[3-methoxy-4-[2,2,4-trimethyl-5-[(5-methylthiophene-2-carbonyl)oxymethyl]-1H-quinolin-6-yl]phenyl] furan-2-carboxylate has a molecular weight of 543.64 g/mol, XLogP of 7.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-[2,2,4-trimethyl-5-[(5-methylthiophene-2-carbonyl)oxymethyl]-1H-quinolin-6-yl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 24891427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).