calcium;bis(2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylate);hydrate

C40H36CaF2N2O9 — CID 164512938

IUPACcalcium;bis(2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylate);hydrate
SMILESCOc1cccc(-c2ccc(NC(=O)C3=C(C(=O)[O-])CCC3)c(F)c2)c1.COc1cccc(-c2ccc(NC(=O)C3=C(C(=O)[O-])CCC3)c(F)c2)c1.O.[Ca+2]
InChIInChI=1S/2C20H18FNO4.Ca.H2O/c2*1-26-14-5-2-4-12(10-14)13-8-9-18(17(21)11-13)22-19(23)15-6-3-7-16(15)20(24)25;;/h2*2,4-5,8-11H,3,6-7H2,1H3,(H,22,23)(H,24,25);;1H2/q;;+2;/p-2
InChIKeyMRCIEZYDSATFIW-UHFFFAOYSA-L
MW766.81 g/mol
LogP4.13
Rot. Bonds10

About calcium;bis(2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylate);hydrate

calcium;bis(2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylate);hydrate (PubChem CID 164512938) has the molecular formula C40H36CaF2N2O9 and a molecular weight of 766.81 g/mol. Its IUPAC name is calcium;bis(2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylate);hydrate.

Molecular Properties

Compound Namecalcium;bis(2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylate);hydrate
PubChem CID164512938
Molecular FormulaC40H36CaF2N2O9
Molecular Weight766.81 g/mol
Exact Mass766.20
IUPAC Namecalcium;bis(2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylate);hydrate
SMILESCOc1cccc(-c2ccc(NC(=O)C3=C(C(=O)[O-])CCC3)c(F)c2)c1.COc1cccc(-c2ccc(NC(=O)C3=C(C(=O)[O-])CCC3)c(F)c2)c1.O.[Ca+2]
InChIInChI=1S/2C20H18FNO4.Ca.H2O/c2*1-26-14-5-2-4-12(10-14)13-8-9-18(17(21)11-13)22-19(23)15-6-3-7-16(15)20(24)25;;/h2*2,4-5,8-11H,3,6-7H2,1H3,(H,22,23)(H,24,25);;1H2/q;;+2;/p-2
InChIKeyMRCIEZYDSATFIW-UHFFFAOYSA-L
XLogP4.13
TPSA188.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500766.81
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[[2-fluoro-4-(2-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carbonyl] 2-[[2-methoxy-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylate
CID 87662420
2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1,3-dicarboxylic acid
CID 22042535
N-[2-fluoro-4-(3-methylphenyl)phenyl]-2-prop-1-en-2-ylcyclopentene-1-carboxamide
CID 138668366
N-[2-fluoro-4-[2-hydroxy-3-(3-methoxyphenyl)phenyl]phenyl]acetamide
CID 166167308
lithium 3-[2-fluoro-4-(3-methoxyphenyl)anilino]pyridine-4-carboxylate
CID 24987185
2-[[2-fluoro-4-(4-methylsulfanylphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid
CID 21084761
2-[[2-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid
CID 21084763
2-N-[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-1-N-isocyanocyclopentene-1,2-dicarboxamide
CID 176646698
2-[(2-methoxy-4-phenylphenyl)carbamoyl]cyclopentene-1-carboxylic acid
CID 21084767
N-(2,4-difluorophenyl)-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 4519031
3-[[2-fluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid
CID 171736148
2-[[4-(2-fluoro-5-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid
CID 137436494

Frequently Asked Questions

What is the IUPAC name of calcium;bis(2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylate);hydrate?
The IUPAC name of calcium;bis(2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylate);hydrate (CID 164512938) is calcium;bis(2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylate);hydrate.
What is the SMILES notation for calcium;bis(2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylate);hydrate?
The canonical SMILES for calcium;bis(2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylate);hydrate is COc1cccc(-c2ccc(NC(=O)C3=C(C(=O)[O-])CCC3)c(F)c2)c1.COc1cccc(-c2ccc(NC(=O)C3=C(C(=O)[O-])CCC3)c(F)c2)c1.O.[Ca+2].
What is the InChIKey of calcium;bis(2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylate);hydrate?
The InChIKey is MRCIEZYDSATFIW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H18FNO4.Ca.H2O/c2*1-26-14-5-2-4-12(10-14)13-8-9-18(17(21)11-13)22-19(23)15-6-3-7-16(15)20(24)25;;/h2*2,4-5,8-11H,3,6-7H2,1H3,(H,22,23)(H,24,25);;1H2/q;;+2;/p-2.
What are the key properties of calcium;bis(2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylate);hydrate?
calcium;bis(2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylate);hydrate has a molecular weight of 766.81 g/mol, XLogP of 4.13, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;bis(2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylate);hydrate is sourced from PubChem (CID 164512938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).