tert-butyl (E)-3-(1-methoxy-8-methyl-3-phenyl-1H-pyrano[4,3-b]quinolin-4-yl)prop-2-enoate

C27H27NO4 — CID 138967078

IUPACtert-butyl (E)-3-(1-methoxy-8-methyl-3-phenyl-1H-pyrano[4,3-b]quinolin-4-yl)prop-2-enoate
SMILESCOC1OC(c2ccccc2)=C(/C=C/C(=O)OC(C)(C)C)c2nc3ccc(C)cc3cc21
InChIInChI=1S/C27H27NO4/c1-17-11-13-22-19(15-17)16-21-24(28-22)20(12-14-23(29)32-27(2,3)4)25(31-26(21)30-5)18-9-7-6-8-10-18/h6-16,26H,1-5H3/b14-12+
InChIKeyDHEXSKKWPSMHSP-WYMLVPIESA-N
MW429.52 g/mol
LogP5.98
Rot. Bonds4

About tert-butyl (E)-3-(1-methoxy-8-methyl-3-phenyl-1H-pyrano[4,3-b]quinolin-4-yl)prop-2-enoate

tert-butyl (E)-3-(1-methoxy-8-methyl-3-phenyl-1H-pyrano[4,3-b]quinolin-4-yl)prop-2-enoate (PubChem CID 138967078) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is tert-butyl (E)-3-(1-methoxy-8-methyl-3-phenyl-1H-pyrano[4,3-b]quinolin-4-yl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(1-methoxy-8-methyl-3-phenyl-1H-pyrano[4,3-b]quinolin-4-yl)prop-2-enoate
PubChem CID138967078
Molecular FormulaC27H27NO4
Molecular Weight429.52 g/mol
Exact Mass429.19
IUPAC Nametert-butyl (E)-3-(1-methoxy-8-methyl-3-phenyl-1H-pyrano[4,3-b]quinolin-4-yl)prop-2-enoate
SMILESCOC1OC(c2ccccc2)=C(/C=C/C(=O)OC(C)(C)C)c2nc3ccc(C)cc3cc21
InChIInChI=1S/C27H27NO4/c1-17-11-13-22-19(15-17)16-21-24(28-22)20(12-14-23(29)32-27(2,3)4)25(31-26(21)30-5)18-9-7-6-8-10-18/h6-16,26H,1-5H3/b14-12+
InChIKeyDHEXSKKWPSMHSP-WYMLVPIESA-N
XLogP5.98
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (E)-3-(1-methoxy-8-methyl-3-phenyl-1H-pyrano[4,3-b]quinolin-4-yl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tricyclic ester, 12.HCl
CID 44224111
1-ethoxy-3-phenyl-1H-pyrano[4,3-b]quinoline
CID 46865890
1-methoxy-3-phenyl-1H-pyrano[4,3-b]quinoline
CID 46880537
Methyl 2-phenylquinoline-6-carboxylate
CID 85752625
(3Z)-3-[(2-chloro-6-methyl-3-quinolyl)methylene]-5-(p-tolyl)furan-2-one
CID 129902084
4-(Diethoxymethyl)-2-phenylquinoline
CID 85713531
Methyl 4-[4-(diethoxymethyl)quinolin-2-yl]benzoate
CID 134913852
2-Methyl-quinoline-3-carbaldehyde dimethyl acetal
CID 12554591
2-Cyclopropyl-3-(1,3-dioxan-2-yl)-4-(4-fluorophenyl)quinoline
CID 10020722
2-Cyclopropyl-4-(4-fluorophenyl)-3-(5-methyl-1,3-dioxan-2-yl)quinoline
CID 23085182
Ethyl 4-(2-fluorophenyl)-2-methylquinoline-6-carboxylate
CID 67961127
Ethyl 4-(2-fluorophenyl)-2,3-dimethylquinoline-6-carboxylate
CID 67961169

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-(1-methoxy-8-methyl-3-phenyl-1H-pyrano[4,3-b]quinolin-4-yl)prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-(1-methoxy-8-methyl-3-phenyl-1H-pyrano[4,3-b]quinolin-4-yl)prop-2-enoate (CID 138967078) is tert-butyl (E)-3-(1-methoxy-8-methyl-3-phenyl-1H-pyrano[4,3-b]quinolin-4-yl)prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(1-methoxy-8-methyl-3-phenyl-1H-pyrano[4,3-b]quinolin-4-yl)prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(1-methoxy-8-methyl-3-phenyl-1H-pyrano[4,3-b]quinolin-4-yl)prop-2-enoate is COC1OC(c2ccccc2)=C(/C=C/C(=O)OC(C)(C)C)c2nc3ccc(C)cc3cc21.
What is the InChIKey of tert-butyl (E)-3-(1-methoxy-8-methyl-3-phenyl-1H-pyrano[4,3-b]quinolin-4-yl)prop-2-enoate?
The InChIKey is DHEXSKKWPSMHSP-WYMLVPIESA-N. The full InChI is InChI=1S/C27H27NO4/c1-17-11-13-22-19(15-17)16-21-24(28-22)20(12-14-23(29)32-27(2,3)4)25(31-26(21)30-5)18-9-7-6-8-10-18/h6-16,26H,1-5H3/b14-12+.
What are the key properties of tert-butyl (E)-3-(1-methoxy-8-methyl-3-phenyl-1H-pyrano[4,3-b]quinolin-4-yl)prop-2-enoate?
tert-butyl (E)-3-(1-methoxy-8-methyl-3-phenyl-1H-pyrano[4,3-b]quinolin-4-yl)prop-2-enoate has a molecular weight of 429.52 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-(1-methoxy-8-methyl-3-phenyl-1H-pyrano[4,3-b]quinolin-4-yl)prop-2-enoate is sourced from PubChem (CID 138967078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).