calcium bis(2-(3-chlorobenzoyl)-7-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylate)

C56H44CaCl2N4O10 — CID 139844539

IUPACcalcium bis(2-(3-chlorobenzoyl)-7-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylate)
SMILESO=C([O-])C1Cc2ccc(OCCc3coc(-c4ccccc4)n3)cc2CN1C(=O)c1cccc(Cl)c1.O=C([O-])C1Cc2ccc(OCCc3coc(-c4ccccc4)n3)cc2CN1C(=O)c1cccc(Cl)c1.[Ca+2]
InChIInChI=1S/2C28H23ClN2O5.Ca/c2*29-22-8-4-7-20(13-22)27(32)31-16-21-14-24(10-9-19(21)15-25(31)28(33)34)35-12-11-23-17-36-26(30-23)18-5-2-1-3-6-18;/h2*1-10,13-14,17,25H,11-12,15-16H2,(H,33,34);/q;;+2/p-2
InChIKeyMXEGPXWSHNJDCA-UHFFFAOYSA-L
MW1043.97 g/mol
LogP7.49
Rot. Bonds14

About calcium bis(2-(3-chlorobenzoyl)-7-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylate)

calcium bis(2-(3-chlorobenzoyl)-7-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylate) (PubChem CID 139844539) has the molecular formula C56H44CaCl2N4O10 and a molecular weight of 1043.97 g/mol. Its IUPAC name is calcium bis(2-(3-chlorobenzoyl)-7-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylate).

Molecular Properties

Compound Namecalcium bis(2-(3-chlorobenzoyl)-7-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylate)
PubChem CID139844539
Molecular FormulaC56H44CaCl2N4O10
Molecular Weight1043.97 g/mol
Exact Mass1042.21
IUPAC Namecalcium bis(2-(3-chlorobenzoyl)-7-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylate)
SMILESO=C([O-])C1Cc2ccc(OCCc3coc(-c4ccccc4)n3)cc2CN1C(=O)c1cccc(Cl)c1.O=C([O-])C1Cc2ccc(OCCc3coc(-c4ccccc4)n3)cc2CN1C(=O)c1cccc(Cl)c1.[Ca+2]
InChIInChI=1S/2C28H23ClN2O5.Ca/c2*29-22-8-4-7-20(13-22)27(32)31-16-21-14-24(10-9-19(21)15-25(31)28(33)34)35-12-11-23-17-36-26(30-23)18-5-2-1-3-6-18;/h2*1-10,13-14,17,25H,11-12,15-16H2,(H,33,34);/q;;+2/p-2
InChIKeyMXEGPXWSHNJDCA-UHFFFAOYSA-L
XLogP7.49
TPSA191.40 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.97
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

potassium 2-phenylmethoxycarbonyl-7-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 139844538
(3S)-2-methyl-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 10111117
2-methylsulfonyl-1-[4-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethanone
CID 59093125
[(2R)-1-[[3-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-2-carbonyl]oxidanium
CID 145482250
2-[3-(3-methoxypropoxy)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195898
4-[2-[3-(bromomethyl)phenoxy]ethyl]-2-phenyl-1,3-oxazole
CID 18617241
3-(4-chlorophenoxy)propyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate
CID 55568894
2-(3-ethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196122
N-methyl-2-[4-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]sulfanylacetohydrazide
CID 67706926
(3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine
CID 53349166
(3S)-N-(4-chlorophenyl)-2-(3-phenoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 11375102
2,6-ditert-butyl-4-[4-[2-(1,2,3,4-tetrahydroisoquinolin-6-yloxy)ethyl]-1,3-oxazol-2-yl]phenol
CID 135725145

Frequently Asked Questions

What is the IUPAC name of calcium bis(2-(3-chlorobenzoyl)-7-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylate)?
The IUPAC name of calcium bis(2-(3-chlorobenzoyl)-7-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylate) (CID 139844539) is calcium bis(2-(3-chlorobenzoyl)-7-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylate).
What is the SMILES notation for calcium bis(2-(3-chlorobenzoyl)-7-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylate)?
The canonical SMILES for calcium bis(2-(3-chlorobenzoyl)-7-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylate) is O=C([O-])C1Cc2ccc(OCCc3coc(-c4ccccc4)n3)cc2CN1C(=O)c1cccc(Cl)c1.O=C([O-])C1Cc2ccc(OCCc3coc(-c4ccccc4)n3)cc2CN1C(=O)c1cccc(Cl)c1.[Ca+2].
What is the InChIKey of calcium bis(2-(3-chlorobenzoyl)-7-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylate)?
The InChIKey is MXEGPXWSHNJDCA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C28H23ClN2O5.Ca/c2*29-22-8-4-7-20(13-22)27(32)31-16-21-14-24(10-9-19(21)15-25(31)28(33)34)35-12-11-23-17-36-26(30-23)18-5-2-1-3-6-18;/h2*1-10,13-14,17,25H,11-12,15-16H2,(H,33,34);/q;;+2/p-2.
What are the key properties of calcium bis(2-(3-chlorobenzoyl)-7-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylate)?
calcium bis(2-(3-chlorobenzoyl)-7-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylate) has a molecular weight of 1043.97 g/mol, XLogP of 7.49, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2-(3-chlorobenzoyl)-7-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylate) is sourced from PubChem (CID 139844539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).