carbanide;ethane;2-[2-ethyl-6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid;iron;2-methyloxolane

C36H47FeN2O5- — CID 159845062

IUPACcarbanide;ethane;2-[2-ethyl-6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid;iron;2-methyloxolane
SMILESCC.CC1CCCO1.CCC1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4ccc(C)cc4)cc3)ccc2C1=O.[CH3-].[Fe]
InChIInChI=1S/C28H28N2O4.C5H10O.C2H6.CH3.Fe/c1-3-28(17-25(31)32)15-14-21-16-20(8-13-24(21)26(28)33)19-6-11-23(12-7-19)30-27(34)29-22-9-4-18(2)5-10-22;1-5-3-2-4-6-5;1-2;;/h4-13,16H,3,14-15,17H2,1-2H3,(H,31,32)(H2,29,30,34);5H,2-4H2,1H3;1-2H3;1H3;/q;;;-1;
InChIKeySWJZXGWXTNBGDV-UHFFFAOYSA-N
MW643.63 g/mol
LogP8.97
Rot. Bonds6

About carbanide;ethane;2-[2-ethyl-6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid;iron;2-methyloxolane

carbanide;ethane;2-[2-ethyl-6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid;iron;2-methyloxolane (PubChem CID 159845062) has the molecular formula C36H47FeN2O5- and a molecular weight of 643.63 g/mol. Its IUPAC name is carbanide;ethane;2-[2-ethyl-6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid;iron;2-methyloxolane.

Molecular Properties

Compound Namecarbanide;ethane;2-[2-ethyl-6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid;iron;2-methyloxolane
PubChem CID159845062
Molecular FormulaC36H47FeN2O5-
Molecular Weight643.63 g/mol
Exact Mass643.28
IUPAC Namecarbanide;ethane;2-[2-ethyl-6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid;iron;2-methyloxolane
SMILESCC.CC1CCCO1.CCC1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4ccc(C)cc4)cc3)ccc2C1=O.[CH3-].[Fe]
InChIInChI=1S/C28H28N2O4.C5H10O.C2H6.CH3.Fe/c1-3-28(17-25(31)32)15-14-21-16-20(8-13-24(21)26(28)33)19-6-11-23(12-7-19)30-27(34)29-22-9-4-18(2)5-10-22;1-5-3-2-4-6-5;1-2;;/h4-13,16H,3,14-15,17H2,1-2H3,(H,31,32)(H2,29,30,34);5H,2-4H2,1H3;1-2H3;1H3;/q;;;-1;
InChIKeySWJZXGWXTNBGDV-UHFFFAOYSA-N
XLogP8.97
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.63
LogP ≤ 58.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-[2-ethyl-6-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71061696
ethyl 2-[2-ethyl-6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetate
CID 118477288
2-[(2S)-2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71080439
2-[6-[4-[(4-chlorophenyl)carbamoylamino]-3-fluorophenyl]-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71061458
2-[6-[4-[(4-ethylphenyl)carbamoylamino]phenyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid
CID 118477303
2-[(2R)-6-[4-[(4-ethylphenyl)carbamoylamino]phenyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid
CID 118467770
2-[6-[4-(cyclohexylcarbamoylamino)phenyl]-1-oxo-2-(2,2,2-trifluoroethyl)-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71080495
2-[6-[5-[(3,5-dimethylphenyl)carbamoylamino]pyrazin-2-yl]-2-ethyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71061704
ethyl 2-[2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetate
CID 71063109
2-[2-ethyl-1-oxo-6-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71080522
ethyl 2-[(2S)-2-ethyl-6-methyl-1-oxo-3,4-dihydronaphthalen-2-yl]acetate
CID 118477298
2-[2-methyl-6-[5-[(3-methylphenyl)carbamoylamino]pyrimidin-2-yl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71080448

Frequently Asked Questions

What is the IUPAC name of carbanide;ethane;2-[2-ethyl-6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid;iron;2-methyloxolane?
The IUPAC name of carbanide;ethane;2-[2-ethyl-6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid;iron;2-methyloxolane (CID 159845062) is carbanide;ethane;2-[2-ethyl-6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid;iron;2-methyloxolane.
What is the SMILES notation for carbanide;ethane;2-[2-ethyl-6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid;iron;2-methyloxolane?
The canonical SMILES for carbanide;ethane;2-[2-ethyl-6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid;iron;2-methyloxolane is CC.CC1CCCO1.CCC1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4ccc(C)cc4)cc3)ccc2C1=O.[CH3-].[Fe].
What is the InChIKey of carbanide;ethane;2-[2-ethyl-6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid;iron;2-methyloxolane?
The InChIKey is SWJZXGWXTNBGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4.C5H10O.C2H6.CH3.Fe/c1-3-28(17-25(31)32)15-14-21-16-20(8-13-24(21)26(28)33)19-6-11-23(12-7-19)30-27(34)29-22-9-4-18(2)5-10-22;1-5-3-2-4-6-5;1-2;;/h4-13,16H,3,14-15,17H2,1-2H3,(H,31,32)(H2,29,30,34);5H,2-4H2,1H3;1-2H3;1H3;/q;;;-1;.
What are the key properties of carbanide;ethane;2-[2-ethyl-6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid;iron;2-methyloxolane?
carbanide;ethane;2-[2-ethyl-6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid;iron;2-methyloxolane has a molecular weight of 643.63 g/mol, XLogP of 8.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;ethane;2-[2-ethyl-6-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1-oxo-3,4-dihydronaphthalen-2-yl]acetic acid;iron;2-methyloxolane is sourced from PubChem (CID 159845062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).