[3-methyl-1-(4-prop-1-en-2-ylphenoxy)-3-(4-prop-1-en-2-ylphenyl)butan-2-yl]carbamic acid

C24H29NO3 — CID 54052088

IUPAC[3-methyl-1-(4-prop-1-en-2-ylphenoxy)-3-(4-prop-1-en-2-ylphenyl)butan-2-yl]carbamic acid
SMILESC=C(C)c1ccc(OCC(NC(=O)O)C(C)(C)c2ccc(C(=C)C)cc2)cc1
InChIInChI=1S/C24H29NO3/c1-16(2)18-7-11-20(12-8-18)24(5,6)22(25-23(26)27)15-28-21-13-9-19(10-14-21)17(3)4/h7-14,22,25H,1,3,15H2,2,4-6H3,(H,26,27)
InChIKeyLTPIGRREYDIRLF-UHFFFAOYSA-N
MW379.50 g/mol
LogP5.75
Rot. Bonds8

About [3-methyl-1-(4-prop-1-en-2-ylphenoxy)-3-(4-prop-1-en-2-ylphenyl)butan-2-yl]carbamic acid

[3-methyl-1-(4-prop-1-en-2-ylphenoxy)-3-(4-prop-1-en-2-ylphenyl)butan-2-yl]carbamic acid (PubChem CID 54052088) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is [3-methyl-1-(4-prop-1-en-2-ylphenoxy)-3-(4-prop-1-en-2-ylphenyl)butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[3-methyl-1-(4-prop-1-en-2-ylphenoxy)-3-(4-prop-1-en-2-ylphenyl)butan-2-yl]carbamic acid
PubChem CID54052088
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Name[3-methyl-1-(4-prop-1-en-2-ylphenoxy)-3-(4-prop-1-en-2-ylphenyl)butan-2-yl]carbamic acid
SMILESC=C(C)c1ccc(OCC(NC(=O)O)C(C)(C)c2ccc(C(=C)C)cc2)cc1
InChIInChI=1S/C24H29NO3/c1-16(2)18-7-11-20(12-8-18)24(5,6)22(25-23(26)27)15-28-21-13-9-19(10-14-21)17(3)4/h7-14,22,25H,1,3,15H2,2,4-6H3,(H,26,27)
InChIKeyLTPIGRREYDIRLF-UHFFFAOYSA-N
XLogP5.75
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.50
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1-hydroxy-3-methyl-3-phenylbutan-2-yl)carbamic acid
CID 154356432
tert-butyl 2-(4-prop-1-en-2-ylphenoxy)acetate
CID 21185662
4-tert-butyl-N'-[4-(2-methylpropoxy)benzoyl]benzohydrazide
CID 4930158
[3-(4-tert-butylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate;[2-hydroxy-3-(4-methylphenoxy)propyl] 2-methylprop-2-enoate
CID 157088737
3-methyl-2-[[4-(trifluoromethyl)phenoxy]methyl]butanoic acid
CID 117242534
2,2-dimethyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]propanamide
CID 52773928
N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-methoxybenzamide
CID 7276796
2-(4-prop-1-en-2-ylphenoxy)ethyl carbamate
CID 19792877
[(2S)-1-(4-hydroxyphenoxy)propan-2-yl]carbamic acid
CID 90097336
1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 3-oxobutanoate;1-O-[1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] 4-O-[1-[4-[2-[4-[2-(3-oxobutanoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] benzene-1,4-dicarboxylate
CID 159905364
4-methoxy-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]benzamide
CID 95179251
2-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]prop-2-enoic acid
CID 103242898

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-(4-prop-1-en-2-ylphenoxy)-3-(4-prop-1-en-2-ylphenyl)butan-2-yl]carbamic acid?
The IUPAC name of [3-methyl-1-(4-prop-1-en-2-ylphenoxy)-3-(4-prop-1-en-2-ylphenyl)butan-2-yl]carbamic acid (CID 54052088) is [3-methyl-1-(4-prop-1-en-2-ylphenoxy)-3-(4-prop-1-en-2-ylphenyl)butan-2-yl]carbamic acid.
What is the SMILES notation for [3-methyl-1-(4-prop-1-en-2-ylphenoxy)-3-(4-prop-1-en-2-ylphenyl)butan-2-yl]carbamic acid?
The canonical SMILES for [3-methyl-1-(4-prop-1-en-2-ylphenoxy)-3-(4-prop-1-en-2-ylphenyl)butan-2-yl]carbamic acid is C=C(C)c1ccc(OCC(NC(=O)O)C(C)(C)c2ccc(C(=C)C)cc2)cc1.
What is the InChIKey of [3-methyl-1-(4-prop-1-en-2-ylphenoxy)-3-(4-prop-1-en-2-ylphenyl)butan-2-yl]carbamic acid?
The InChIKey is LTPIGRREYDIRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO3/c1-16(2)18-7-11-20(12-8-18)24(5,6)22(25-23(26)27)15-28-21-13-9-19(10-14-21)17(3)4/h7-14,22,25H,1,3,15H2,2,4-6H3,(H,26,27).
What are the key properties of [3-methyl-1-(4-prop-1-en-2-ylphenoxy)-3-(4-prop-1-en-2-ylphenyl)butan-2-yl]carbamic acid?
[3-methyl-1-(4-prop-1-en-2-ylphenoxy)-3-(4-prop-1-en-2-ylphenyl)butan-2-yl]carbamic acid has a molecular weight of 379.50 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-(4-prop-1-en-2-ylphenoxy)-3-(4-prop-1-en-2-ylphenyl)butan-2-yl]carbamic acid is sourced from PubChem (CID 54052088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).