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

C32H30N2O7 — CID 59224339

IUPAC[3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinolin-6-yl]phenyl] furan-3-carboxylate
SMILESCOc1cc(OC(=O)c2ccoc2)ccc1-c1ccc2c(c1COc1cc([N+](=O)[O-])ccc1C)C(C)=CC(C)(C)N2
InChIInChI=1S/C32H30N2O7/c1-19-6-7-22(34(36)37)14-28(19)40-18-26-24(10-11-27-30(26)20(2)16-32(3,4)33-27)25-9-8-23(15-29(25)38-5)41-31(35)21-12-13-39-17-21/h6-17,33H,18H2,1-5H3
InChIKeyONXSVVHHOOICEB-UHFFFAOYSA-N
MW554.60 g/mol
LogP7.58
Rot. Bonds8

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

[3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinolin-6-yl]phenyl] furan-3-carboxylate (PubChem CID 59224339) has the molecular formula C32H30N2O7 and a molecular weight of 554.60 g/mol. Its IUPAC name is [3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinolin-6-yl]phenyl] furan-3-carboxylate.

Molecular Properties

Compound Name[3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinolin-6-yl]phenyl] furan-3-carboxylate
PubChem CID59224339
Molecular FormulaC32H30N2O7
Molecular Weight554.60 g/mol
Exact Mass554.21
IUPAC Name[3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinolin-6-yl]phenyl] furan-3-carboxylate
SMILESCOc1cc(OC(=O)c2ccoc2)ccc1-c1ccc2c(c1COc1cc([N+](=O)[O-])ccc1C)C(C)=CC(C)(C)N2
InChIInChI=1S/C32H30N2O7/c1-19-6-7-22(34(36)37)14-28(19)40-18-26-24(10-11-27-30(26)20(2)16-32(3,4)33-27)25-9-8-23(15-29(25)38-5)41-31(35)21-12-13-39-17-21/h6-17,33H,18H2,1-5H3
InChIKeyONXSVVHHOOICEB-UHFFFAOYSA-N
XLogP7.58
TPSA113.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.60
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinolin-6-yl]phenyl] furan-3-carboxylate?
The IUPAC name of [3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinolin-6-yl]phenyl] furan-3-carboxylate (CID 59224339) is [3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinolin-6-yl]phenyl] furan-3-carboxylate.
What is the SMILES notation for [3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinolin-6-yl]phenyl] furan-3-carboxylate?
The canonical SMILES for [3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinolin-6-yl]phenyl] furan-3-carboxylate is COc1cc(OC(=O)c2ccoc2)ccc1-c1ccc2c(c1COc1cc([N+](=O)[O-])ccc1C)C(C)=CC(C)(C)N2.
What is the InChIKey of [3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinolin-6-yl]phenyl] furan-3-carboxylate?
The InChIKey is ONXSVVHHOOICEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O7/c1-19-6-7-22(34(36)37)14-28(19)40-18-26-24(10-11-27-30(26)20(2)16-32(3,4)33-27)25-9-8-23(15-29(25)38-5)41-31(35)21-12-13-39-17-21/h6-17,33H,18H2,1-5H3.
What are the key properties of [3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinolin-6-yl]phenyl] furan-3-carboxylate?
[3-methoxy-4-[2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinolin-6-yl]phenyl] furan-3-carboxylate has a molecular weight of 554.60 g/mol, XLogP of 7.58, 8 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-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinolin-6-yl]phenyl] furan-3-carboxylate is sourced from PubChem (CID 59224339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).