5-O-tert-butyl 7-O-methyl 8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-azaspiro[2.5]oct-7-ene-5,7-dicarboxylate

C29H32ClF2NO5 — CID 69246318

IUPAC5-O-tert-butyl 7-O-methyl 8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-azaspiro[2.5]oct-7-ene-5,7-dicarboxylate
SMILESCOC(=O)C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C2(CC2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C29H32ClF2NO5/c1-28(2,3)38-27(35)33-16-20(26(34)36-4)23(29(17-33)13-14-29)19-9-7-18(8-10-19)6-5-15-37-25-22(32)12-11-21(31)24(25)30/h7-12H,5-6,13-17H2,1-4H3
InChIKeyANRYCCQXAIGRKF-UHFFFAOYSA-N
MW548.03 g/mol
LogP6.59
Rot. Bonds7

About 5-O-tert-butyl 7-O-methyl 8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-azaspiro[2.5]oct-7-ene-5,7-dicarboxylate

5-O-tert-butyl 7-O-methyl 8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-azaspiro[2.5]oct-7-ene-5,7-dicarboxylate (PubChem CID 69246318) has the molecular formula C29H32ClF2NO5 and a molecular weight of 548.03 g/mol. Its IUPAC name is 5-O-tert-butyl 7-O-methyl 8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-azaspiro[2.5]oct-7-ene-5,7-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 7-O-methyl 8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-azaspiro[2.5]oct-7-ene-5,7-dicarboxylate
PubChem CID69246318
Molecular FormulaC29H32ClF2NO5
Molecular Weight548.03 g/mol
Exact Mass547.19
IUPAC Name5-O-tert-butyl 7-O-methyl 8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-azaspiro[2.5]oct-7-ene-5,7-dicarboxylate
SMILESCOC(=O)C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C2(CC2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C29H32ClF2NO5/c1-28(2,3)38-27(35)33-16-20(26(34)36-4)23(29(17-33)13-14-29)19-9-7-18(8-10-19)6-5-15-37-25-22(32)12-11-21(31)24(25)30/h7-12H,5-6,13-17H2,1-4H3
InChIKeyANRYCCQXAIGRKF-UHFFFAOYSA-N
XLogP6.59
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.03
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 5-O-tert-butyl 7-O-methyl 8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-azaspiro[2.5]oct-7-ene-5,7-dicarboxylate 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

4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5,5-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dihydropyridine-3-carboxylic acid
CID 69249644
8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-azaspiro[2.5]oct-7-ene-5,7-dicarboxylic acid
CID 91327455
9-O-tert-butyl 6-O-methyl 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-6,9-dicarboxylate
CID 86609177
1-O-tert-butyl 5-O-methyl 4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 68506146
2-(2-nitrooxyethoxy)ethyl 4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3,3-dimethyl-2,6-dihydropyridine-1-carboxylate
CID 25028474
(5S)-6-[[1-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3-methyl-4-pyridinyl]methyl]cyclopropyl]carbamoyl]-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
CID 87871201
4-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-5,5-difluoro-2,6-dihydro-1H-pyridine-3-carboxamide
CID 11365730
3-[(4-chlorophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 162691225
1-O-tert-butyl 5-O-methyl 4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 46855924
tert-butyl 2-[4-[2-(4-chlorophenyl)ethyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 126618836
ethyl 1-benzyl-4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-5,5-difluoro-2,6-dihydropyridine-3-carboxylate
CID 69248521
tert-butyl 2-[(4-methoxyphenyl)methyl]-3-oxo-2,8-diazaspiro[3.5]nonane-8-carboxylate
CID 171080628

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 7-O-methyl 8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-azaspiro[2.5]oct-7-ene-5,7-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 7-O-methyl 8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-azaspiro[2.5]oct-7-ene-5,7-dicarboxylate (CID 69246318) is 5-O-tert-butyl 7-O-methyl 8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-azaspiro[2.5]oct-7-ene-5,7-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 7-O-methyl 8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-azaspiro[2.5]oct-7-ene-5,7-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 7-O-methyl 8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-azaspiro[2.5]oct-7-ene-5,7-dicarboxylate is COC(=O)C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C2(CC2)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 5-O-tert-butyl 7-O-methyl 8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-azaspiro[2.5]oct-7-ene-5,7-dicarboxylate?
The InChIKey is ANRYCCQXAIGRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF2NO5/c1-28(2,3)38-27(35)33-16-20(26(34)36-4)23(29(17-33)13-14-29)19-9-7-18(8-10-19)6-5-15-37-25-22(32)12-11-21(31)24(25)30/h7-12H,5-6,13-17H2,1-4H3.
What are the key properties of 5-O-tert-butyl 7-O-methyl 8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-azaspiro[2.5]oct-7-ene-5,7-dicarboxylate?
5-O-tert-butyl 7-O-methyl 8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-azaspiro[2.5]oct-7-ene-5,7-dicarboxylate has a molecular weight of 548.03 g/mol, XLogP of 6.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 7-O-methyl 8-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-5-azaspiro[2.5]oct-7-ene-5,7-dicarboxylate is sourced from PubChem (CID 69246318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).