2-(4-ethylphenyl)benzoic acid;(1R)-N-[1-[4-methyl-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]-1-(4-nitrophenyl)ethanamine

C37H40N2O4 — CID 144948716

IUPAC2-(4-ethylphenyl)benzoic acid;(1R)-N-[1-[4-methyl-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]-1-(4-nitrophenyl)ethanamine
SMILESC=C(N[C@H](C)c1ccc([N+](=O)[O-])cc1)c1ccc(C)c(C(C)=C(C)C)c1.CCc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C22H26N2O2.C15H14O2/c1-14(2)16(4)22-13-20(8-7-15(22)3)18(6)23-17(5)19-9-11-21(12-10-19)24(25)26;1-2-11-7-9-12(10-8-11)13-5-3-4-6-14(13)15(16)17/h7-13,17,23H,6H2,1-5H3;3-10H,2H2,1H3,(H,16,17)/t17-;/m1./s1
InChIKeyMIMYXSONFNXHMW-UNTBIKODSA-N
MW576.74 g/mol
LogP9.65
Rot. Bonds9

About 2-(4-ethylphenyl)benzoic acid;(1R)-N-[1-[4-methyl-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]-1-(4-nitrophenyl)ethanamine

2-(4-ethylphenyl)benzoic acid;(1R)-N-[1-[4-methyl-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]-1-(4-nitrophenyl)ethanamine (PubChem CID 144948716) has the molecular formula C37H40N2O4 and a molecular weight of 576.74 g/mol. Its IUPAC name is 2-(4-ethylphenyl)benzoic acid;(1R)-N-[1-[4-methyl-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]-1-(4-nitrophenyl)ethanamine.

Molecular Properties

Compound Name2-(4-ethylphenyl)benzoic acid;(1R)-N-[1-[4-methyl-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]-1-(4-nitrophenyl)ethanamine
PubChem CID144948716
Molecular FormulaC37H40N2O4
Molecular Weight576.74 g/mol
Exact Mass576.30
IUPAC Name2-(4-ethylphenyl)benzoic acid;(1R)-N-[1-[4-methyl-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]-1-(4-nitrophenyl)ethanamine
SMILESC=C(N[C@H](C)c1ccc([N+](=O)[O-])cc1)c1ccc(C)c(C(C)=C(C)C)c1.CCc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C22H26N2O2.C15H14O2/c1-14(2)16(4)22-13-20(8-7-15(22)3)18(6)23-17(5)19-9-11-21(12-10-19)24(25)26;1-2-11-7-9-12(10-8-11)13-5-3-4-6-14(13)15(16)17/h7-13,17,23H,6H2,1-5H3;3-10H,2H2,1H3,(H,16,17)/t17-;/m1./s1
InChIKeyMIMYXSONFNXHMW-UNTBIKODSA-N
XLogP9.65
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.74
LogP ≤ 59.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R)-N-[1-[4-methyl-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]-1-(4-nitrophenyl)ethanamine
CID 144948717
2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 52921708
2-[4-[[5-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid;2-[4-[[2,3-dimethyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 157126623
N-[(1R)-1-(4-ethylphenyl)ethyl]-4-methyl-3-nitrobenzamide
CID 93234815
N-[1-(4-ethylphenyl)ethyl]-2-methylbenzamide
CID 17326783
2-[4-[[(4-nitrobenzoyl)-(2-phenylethyl)amino]methyl]phenyl]benzoic acid
CID 66773989
1-ethyl-4-nitrobenzene;1-phenylethylbenzene
CID 145486394
2-(4-nitrophenyl)-N-(1-phenylethyl)acetamide
CID 2726136
2-[4-[(Z)-4-[5-[1-(1,3-benzodioxol-5-ylmethylamino)ethenyl]-2-methylphenyl]-3-methylpent-3-enyl]phenyl]benzoic acid
CID 144948476
3-methyl-N-[(1S)-1-(4-nitrophenyl)ethyl]-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
CID 71099487
2-[[4-(2-cyanophenyl)phenyl]methylamino]-4-methyl-3-nitrobenzoic acid
CID 67804335
N-[(3Z)-3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]-4-nitrobenzamide
CID 6224932

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)benzoic acid;(1R)-N-[1-[4-methyl-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]-1-(4-nitrophenyl)ethanamine?
The IUPAC name of 2-(4-ethylphenyl)benzoic acid;(1R)-N-[1-[4-methyl-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]-1-(4-nitrophenyl)ethanamine (CID 144948716) is 2-(4-ethylphenyl)benzoic acid;(1R)-N-[1-[4-methyl-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]-1-(4-nitrophenyl)ethanamine.
What is the SMILES notation for 2-(4-ethylphenyl)benzoic acid;(1R)-N-[1-[4-methyl-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]-1-(4-nitrophenyl)ethanamine?
The canonical SMILES for 2-(4-ethylphenyl)benzoic acid;(1R)-N-[1-[4-methyl-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]-1-(4-nitrophenyl)ethanamine is C=C(N[C@H](C)c1ccc([N+](=O)[O-])cc1)c1ccc(C)c(C(C)=C(C)C)c1.CCc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-(4-ethylphenyl)benzoic acid;(1R)-N-[1-[4-methyl-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]-1-(4-nitrophenyl)ethanamine?
The InChIKey is MIMYXSONFNXHMW-UNTBIKODSA-N. The full InChI is InChI=1S/C22H26N2O2.C15H14O2/c1-14(2)16(4)22-13-20(8-7-15(22)3)18(6)23-17(5)19-9-11-21(12-10-19)24(25)26;1-2-11-7-9-12(10-8-11)13-5-3-4-6-14(13)15(16)17/h7-13,17,23H,6H2,1-5H3;3-10H,2H2,1H3,(H,16,17)/t17-;/m1./s1.
What are the key properties of 2-(4-ethylphenyl)benzoic acid;(1R)-N-[1-[4-methyl-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]-1-(4-nitrophenyl)ethanamine?
2-(4-ethylphenyl)benzoic acid;(1R)-N-[1-[4-methyl-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]-1-(4-nitrophenyl)ethanamine has a molecular weight of 576.74 g/mol, XLogP of 9.65, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)benzoic acid;(1R)-N-[1-[4-methyl-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]-1-(4-nitrophenyl)ethanamine is sourced from PubChem (CID 144948716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).