methyl 9-chloro-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylate

C21H25ClN2O5 — CID 155766445

IUPACmethyl 9-chloro-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylate
SMILESCOCCCOc1cc2c(nc1Cl)-c1[nH]c(=O)c(C(=O)OC)cc1C(C(C)C)C2
InChIInChI=1S/C21H25ClN2O5/c1-11(2)13-8-12-9-16(29-7-5-6-27-3)19(22)23-17(12)18-14(13)10-15(20(25)24-18)21(26)28-4/h9-11,13H,5-8H2,1-4H3,(H,24,25)
InChIKeyACSBVFBUGJHSQD-UHFFFAOYSA-N
MW420.89 g/mol
LogP3.59
Rot. Bonds7

About methyl 9-chloro-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylate

methyl 9-chloro-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylate (PubChem CID 155766445) has the molecular formula C21H25ClN2O5 and a molecular weight of 420.89 g/mol. Its IUPAC name is methyl 9-chloro-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-chloro-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylate
PubChem CID155766445
Molecular FormulaC21H25ClN2O5
Molecular Weight420.89 g/mol
Exact Mass420.15
IUPAC Namemethyl 9-chloro-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylate
SMILESCOCCCOc1cc2c(nc1Cl)-c1[nH]c(=O)c(C(=O)OC)cc1C(C(C)C)C2
InChIInChI=1S/C21H25ClN2O5/c1-11(2)13-8-12-9-16(29-7-5-6-27-3)19(22)23-17(12)18-14(13)10-15(20(25)24-18)21(26)28-4/h9-11,13H,5-8H2,1-4H3,(H,24,25)
InChIKeyACSBVFBUGJHSQD-UHFFFAOYSA-N
XLogP3.59
TPSA90.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.89
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-butoxy-9-chloro-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylic acid
CID 162123340
8-(3-methoxypropoxy)-9-(methylamino)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylic acid
CID 139491696
6-tert-butyl-2-chloro-3-(3-methoxypropoxy)-8-methyl-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid
CID 138523971
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 6-tert-butyl-2-chloro-3-(3-methoxypropoxy)-10-oxo-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate
CID 175051309
9-chloro-8-(3-methoxypropoxy)-5-methyl-2-oxo-5-propan-2-yl-1,6-dihydrobenzo[h]quinoline-3-carboxylic acid
CID 147575516
methyl 1-benzyl-9-cyclopropyl-4-hydroxy-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1,10-phenanthroline-3-carboxylate
CID 139490174
4-[2-(dimethylamino)ethoxy]-9-methoxy-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-benzo[h]quinoline-3-carboxylic acid
CID 139490408
(6S)-2-methoxy-3-(3-methoxypropoxy)-10-oxo-6-propan-2-yl-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid
CID 139462206
2-methoxy-3-(3-methoxypropoxy)-10-oxo-6-propan-2-yl-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylic acid
CID 139462144
5-tert-butyl-4-hydroxy-9-methoxy-8-(3-methoxypropoxy)-N,N-dimethyl-2-oxo-5,6-dihydro-1H-1,10-phenanthroline-3-carboxamide
CID 148950467
ethyl (6R)-10-chloro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 140879823

Frequently Asked Questions

What is the IUPAC name of methyl 9-chloro-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylate?
The IUPAC name of methyl 9-chloro-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylate (CID 155766445) is methyl 9-chloro-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylate.
What is the SMILES notation for methyl 9-chloro-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylate?
The canonical SMILES for methyl 9-chloro-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylate is COCCCOc1cc2c(nc1Cl)-c1[nH]c(=O)c(C(=O)OC)cc1C(C(C)C)C2.
What is the InChIKey of methyl 9-chloro-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylate?
The InChIKey is ACSBVFBUGJHSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O5/c1-11(2)13-8-12-9-16(29-7-5-6-27-3)19(22)23-17(12)18-14(13)10-15(20(25)24-18)21(26)28-4/h9-11,13H,5-8H2,1-4H3,(H,24,25).
What are the key properties of methyl 9-chloro-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylate?
methyl 9-chloro-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylate has a molecular weight of 420.89 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-chloro-8-(3-methoxypropoxy)-2-oxo-5-propan-2-yl-5,6-dihydro-1H-1,10-phenanthroline-3-carboxylate is sourced from PubChem (CID 155766445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).