3-[3-[[1-(4-chloro-2,5-dimethylphenyl)ethenylamino]methyl]-4-(furan-3-yl)phenyl]-2-propan-2-yloxypropanoic acid

C27H30ClNO4 — CID 142176281

IUPAC3-[3-[[1-(4-chloro-2,5-dimethylphenyl)ethenylamino]methyl]-4-(furan-3-yl)phenyl]-2-propan-2-yloxypropanoic acid
SMILESC=C(NCc1cc(CC(OC(C)C)C(=O)O)ccc1-c1ccoc1)c1cc(C)c(Cl)cc1C
InChIInChI=1S/C27H30ClNO4/c1-16(2)33-26(27(30)31)13-20-6-7-23(21-8-9-32-15-21)22(12-20)14-29-19(5)24-10-18(4)25(28)11-17(24)3/h6-12,15-16,26,29H,5,13-14H2,1-4H3,(H,30,31)
InChIKeyCASNZOWVGPNEQJ-UHFFFAOYSA-N
MW467.99 g/mol
LogP6.40
Rot. Bonds10

About 3-[3-[[1-(4-chloro-2,5-dimethylphenyl)ethenylamino]methyl]-4-(furan-3-yl)phenyl]-2-propan-2-yloxypropanoic acid

3-[3-[[1-(4-chloro-2,5-dimethylphenyl)ethenylamino]methyl]-4-(furan-3-yl)phenyl]-2-propan-2-yloxypropanoic acid (PubChem CID 142176281) has the molecular formula C27H30ClNO4 and a molecular weight of 467.99 g/mol. Its IUPAC name is 3-[3-[[1-(4-chloro-2,5-dimethylphenyl)ethenylamino]methyl]-4-(furan-3-yl)phenyl]-2-propan-2-yloxypropanoic acid.

Molecular Properties

Compound Name3-[3-[[1-(4-chloro-2,5-dimethylphenyl)ethenylamino]methyl]-4-(furan-3-yl)phenyl]-2-propan-2-yloxypropanoic acid
PubChem CID142176281
Molecular FormulaC27H30ClNO4
Molecular Weight467.99 g/mol
Exact Mass467.19
IUPAC Name3-[3-[[1-(4-chloro-2,5-dimethylphenyl)ethenylamino]methyl]-4-(furan-3-yl)phenyl]-2-propan-2-yloxypropanoic acid
SMILESC=C(NCc1cc(CC(OC(C)C)C(=O)O)ccc1-c1ccoc1)c1cc(C)c(Cl)cc1C
InChIInChI=1S/C27H30ClNO4/c1-16(2)33-26(27(30)31)13-20-6-7-23(21-8-9-32-15-21)22(12-20)14-29-19(5)24-10-18(4)25(28)11-17(24)3/h6-12,15-16,26,29H,5,13-14H2,1-4H3,(H,30,31)
InChIKeyCASNZOWVGPNEQJ-UHFFFAOYSA-N
XLogP6.40
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.99
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-(3-cyclopropylidene-3-hydroxy-2-propan-2-yloxypropyl)-2-(furan-3-yl)phenyl]methyl]-2-methyl-4-propoxybenzamide
CID 142055742
3-[3-[[(4-chloro-2-methylbenzoyl)amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid
CID 142055632
3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-(5-methylthiophen-2-yl)phenyl]-2-propan-2-yloxypropanoic acid
CID 22494005
3-[3-[[[amino-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methylidene]amino]methyl]-4-(furan-3-yl)phenyl]-2-propan-2-yloxypropanoic acid
CID 142176268
(2R)-3-(3,4-dimethylphenyl)-2-propan-2-yloxypropanoic acid
CID 100528815
3-[3-[[[5-methyl-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]amino]methyl]-4-(5-methylthiophen-2-yl)phenyl]-2-propan-2-yloxypropanoic acid
CID 22494087
3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-propan-2-yloxyphenyl]-2-propan-2-yloxypropanoic acid
CID 22493937
3-[3-[[[2-(2-chlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;pent-1-ene
CID 142055712
3-[3-[[[(Z)-2-amino-3-propylsulfanylbut-2-enoyl]amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid;prop-1-ene
CID 142055783
3-[3-[[[2-(3,5-dichlorophenyl)-5-methyl-1,3-thiazole-4-carbonyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid
CID 20777316
3-[4-methyl-3-[[[(E)-1-(4-methylphenyl)hex-3-en-1-yn-3-yl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid;prop-1-ene
CID 142176187
3-[3-[[[4-(4-ethylphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid
CID 22494244

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-(4-chloro-2,5-dimethylphenyl)ethenylamino]methyl]-4-(furan-3-yl)phenyl]-2-propan-2-yloxypropanoic acid?
The IUPAC name of 3-[3-[[1-(4-chloro-2,5-dimethylphenyl)ethenylamino]methyl]-4-(furan-3-yl)phenyl]-2-propan-2-yloxypropanoic acid (CID 142176281) is 3-[3-[[1-(4-chloro-2,5-dimethylphenyl)ethenylamino]methyl]-4-(furan-3-yl)phenyl]-2-propan-2-yloxypropanoic acid.
What is the SMILES notation for 3-[3-[[1-(4-chloro-2,5-dimethylphenyl)ethenylamino]methyl]-4-(furan-3-yl)phenyl]-2-propan-2-yloxypropanoic acid?
The canonical SMILES for 3-[3-[[1-(4-chloro-2,5-dimethylphenyl)ethenylamino]methyl]-4-(furan-3-yl)phenyl]-2-propan-2-yloxypropanoic acid is C=C(NCc1cc(CC(OC(C)C)C(=O)O)ccc1-c1ccoc1)c1cc(C)c(Cl)cc1C.
What is the InChIKey of 3-[3-[[1-(4-chloro-2,5-dimethylphenyl)ethenylamino]methyl]-4-(furan-3-yl)phenyl]-2-propan-2-yloxypropanoic acid?
The InChIKey is CASNZOWVGPNEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClNO4/c1-16(2)33-26(27(30)31)13-20-6-7-23(21-8-9-32-15-21)22(12-20)14-29-19(5)24-10-18(4)25(28)11-17(24)3/h6-12,15-16,26,29H,5,13-14H2,1-4H3,(H,30,31).
What are the key properties of 3-[3-[[1-(4-chloro-2,5-dimethylphenyl)ethenylamino]methyl]-4-(furan-3-yl)phenyl]-2-propan-2-yloxypropanoic acid?
3-[3-[[1-(4-chloro-2,5-dimethylphenyl)ethenylamino]methyl]-4-(furan-3-yl)phenyl]-2-propan-2-yloxypropanoic acid has a molecular weight of 467.99 g/mol, XLogP of 6.40, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[1-(4-chloro-2,5-dimethylphenyl)ethenylamino]methyl]-4-(furan-3-yl)phenyl]-2-propan-2-yloxypropanoic acid is sourced from PubChem (CID 142176281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).