ethyl 1-[1-[6-chloro-2-iodo-5-(3-methoxypropoxy)-3-pyridinyl]-3,3-dimethylbutan-2-yl]-4-oxo-5-phenylmethoxypyridine-3-carboxylate

C30H36ClIN2O6 — CID 175042193

IUPACethyl 1-[1-[6-chloro-2-iodo-5-(3-methoxypropoxy)-3-pyridinyl]-3,3-dimethylbutan-2-yl]-4-oxo-5-phenylmethoxypyridine-3-carboxylate
SMILESCCOC(=O)c1cn(C(Cc2cc(OCCCOC)c(Cl)nc2I)C(C)(C)C)cc(OCc2ccccc2)c1=O
InChIInChI=1S/C30H36ClIN2O6/c1-6-38-29(36)22-17-34(18-24(26(22)35)40-19-20-11-8-7-9-12-20)25(30(2,3)4)16-21-15-23(27(31)33-28(21)32)39-14-10-13-37-5/h7-9,11-12,15,17-18,25H,6,10,13-14,16,19H2,1-5H3
InChIKeySSQIXWHJJHLKMA-UHFFFAOYSA-N
MW682.98 g/mol
LogP6.50
Rot. Bonds13

About ethyl 1-[1-[6-chloro-2-iodo-5-(3-methoxypropoxy)-3-pyridinyl]-3,3-dimethylbutan-2-yl]-4-oxo-5-phenylmethoxypyridine-3-carboxylate

ethyl 1-[1-[6-chloro-2-iodo-5-(3-methoxypropoxy)-3-pyridinyl]-3,3-dimethylbutan-2-yl]-4-oxo-5-phenylmethoxypyridine-3-carboxylate (PubChem CID 175042193) has the molecular formula C30H36ClIN2O6 and a molecular weight of 682.98 g/mol. Its IUPAC name is ethyl 1-[1-[6-chloro-2-iodo-5-(3-methoxypropoxy)-3-pyridinyl]-3,3-dimethylbutan-2-yl]-4-oxo-5-phenylmethoxypyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[6-chloro-2-iodo-5-(3-methoxypropoxy)-3-pyridinyl]-3,3-dimethylbutan-2-yl]-4-oxo-5-phenylmethoxypyridine-3-carboxylate
PubChem CID175042193
Molecular FormulaC30H36ClIN2O6
Molecular Weight682.98 g/mol
Exact Mass682.13
IUPAC Nameethyl 1-[1-[6-chloro-2-iodo-5-(3-methoxypropoxy)-3-pyridinyl]-3,3-dimethylbutan-2-yl]-4-oxo-5-phenylmethoxypyridine-3-carboxylate
SMILESCCOC(=O)c1cn(C(Cc2cc(OCCCOC)c(Cl)nc2I)C(C)(C)C)cc(OCc2ccccc2)c1=O
InChIInChI=1S/C30H36ClIN2O6/c1-6-38-29(36)22-17-34(18-24(26(22)35)40-19-20-11-8-7-9-12-20)25(30(2,3)4)16-21-15-23(27(31)33-28(21)32)39-14-10-13-37-5/h7-9,11-12,15,17-18,25H,6,10,13-14,16,19H2,1-5H3
InChIKeySSQIXWHJJHLKMA-UHFFFAOYSA-N
XLogP6.50
TPSA88.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.98
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze ethyl 1-[1-[6-chloro-2-iodo-5-(3-methoxypropoxy)-3-pyridinyl]-3,3-dimethylbutan-2-yl]-4-oxo-5-phenylmethoxypyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[1-(6-chloro-2-iodo-5-phenylmethoxy-3-pyridinyl)-3,3-dimethylbutan-2-yl]carbamic acid
CID 138523941
ethyl 1-[4-acetyloxy-1-(6-chloro-5-hydroxy-2-iodo-3-pyridinyl)-3,3-dimethylbutan-2-yl]-4-oxopyridine-3-carboxylate
CID 138524023
ethyl 1-[5-[[6-chloro-2-iodo-5-(3-methoxypropoxy)-3-pyridinyl]oxy]-2,2-dimethylcyclopentyl]-4-oxopyridine-3-carboxylate
CID 139462501
ethyl 6-tert-butyl-2-chloro-3-(3-methoxypropoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate
CID 175051309
ethyl (6S)-6-tert-butyl-2-chloro-3-(3-methoxypropoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate
CID 138534419
ethyl 2-(3-methoxypropoxy)benzoate
CID 54075069
diethyl 2-(8-hydroxyoctoxy)-5-phenylmethoxybenzene-1,4-dicarboxylate
CID 134215432
tert-butyl 1-[(2S)-1-[2-bromo-6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]-3-methylbutan-2-yl]-4-oxopyridine-3-carboxylate;ethyl (6S)-2-methoxy-3-(3-methoxypropoxy)-10-oxo-6-propan-2-yl-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate
CID 160991672
ethyl 6-chloro-2-oxo-7-phenylmethoxychromene-3-carboxylate
CID 46838320
4-ethoxycarbonyl-2,5-bis(phenylmethoxy)benzoic acid
CID 156760748
5-methoxy-4-(3-methoxypropoxy)-2-phenylmethoxybenzoyl chloride
CID 146330375
ethyl 2-(2-methoxyethylamino)-5-oxo-8-phenylpyrido[2,3-d]pyrimidine-6-carboxylate
CID 68583605

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[6-chloro-2-iodo-5-(3-methoxypropoxy)-3-pyridinyl]-3,3-dimethylbutan-2-yl]-4-oxo-5-phenylmethoxypyridine-3-carboxylate?
The IUPAC name of ethyl 1-[1-[6-chloro-2-iodo-5-(3-methoxypropoxy)-3-pyridinyl]-3,3-dimethylbutan-2-yl]-4-oxo-5-phenylmethoxypyridine-3-carboxylate (CID 175042193) is ethyl 1-[1-[6-chloro-2-iodo-5-(3-methoxypropoxy)-3-pyridinyl]-3,3-dimethylbutan-2-yl]-4-oxo-5-phenylmethoxypyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-[6-chloro-2-iodo-5-(3-methoxypropoxy)-3-pyridinyl]-3,3-dimethylbutan-2-yl]-4-oxo-5-phenylmethoxypyridine-3-carboxylate?
The canonical SMILES for ethyl 1-[1-[6-chloro-2-iodo-5-(3-methoxypropoxy)-3-pyridinyl]-3,3-dimethylbutan-2-yl]-4-oxo-5-phenylmethoxypyridine-3-carboxylate is CCOC(=O)c1cn(C(Cc2cc(OCCCOC)c(Cl)nc2I)C(C)(C)C)cc(OCc2ccccc2)c1=O.
What is the InChIKey of ethyl 1-[1-[6-chloro-2-iodo-5-(3-methoxypropoxy)-3-pyridinyl]-3,3-dimethylbutan-2-yl]-4-oxo-5-phenylmethoxypyridine-3-carboxylate?
The InChIKey is SSQIXWHJJHLKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClIN2O6/c1-6-38-29(36)22-17-34(18-24(26(22)35)40-19-20-11-8-7-9-12-20)25(30(2,3)4)16-21-15-23(27(31)33-28(21)32)39-14-10-13-37-5/h7-9,11-12,15,17-18,25H,6,10,13-14,16,19H2,1-5H3.
What are the key properties of ethyl 1-[1-[6-chloro-2-iodo-5-(3-methoxypropoxy)-3-pyridinyl]-3,3-dimethylbutan-2-yl]-4-oxo-5-phenylmethoxypyridine-3-carboxylate?
ethyl 1-[1-[6-chloro-2-iodo-5-(3-methoxypropoxy)-3-pyridinyl]-3,3-dimethylbutan-2-yl]-4-oxo-5-phenylmethoxypyridine-3-carboxylate has a molecular weight of 682.98 g/mol, XLogP of 6.50, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[6-chloro-2-iodo-5-(3-methoxypropoxy)-3-pyridinyl]-3,3-dimethylbutan-2-yl]-4-oxo-5-phenylmethoxypyridine-3-carboxylate is sourced from PubChem (CID 175042193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).