(4-butyl-2-hydroxyphenyl)-phenylmethanone;(2-methylphenyl)carbamic acid

C25H27NO4 — CID 18006890

IUPAC(4-butyl-2-hydroxyphenyl)-phenylmethanone;(2-methylphenyl)carbamic acid
SMILESCCCCc1ccc(C(=O)c2ccccc2)c(O)c1.Cc1ccccc1NC(=O)O
InChIInChI=1S/C17H18O2.C8H9NO2/c1-2-3-7-13-10-11-15(16(18)12-13)17(19)14-8-5-4-6-9-14;1-6-4-2-3-5-7(6)9-8(10)11/h4-6,8-12,18H,2-3,7H2,1H3;2-5,9H,1H3,(H,10,11)
InChIKeyZFAJNCOYYQAGIZ-UHFFFAOYSA-N
MW405.49 g/mol
LogP6.05
Rot. Bonds6

About (4-butyl-2-hydroxyphenyl)-phenylmethanone;(2-methylphenyl)carbamic acid

(4-butyl-2-hydroxyphenyl)-phenylmethanone;(2-methylphenyl)carbamic acid (PubChem CID 18006890) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is (4-butyl-2-hydroxyphenyl)-phenylmethanone;(2-methylphenyl)carbamic acid.

Molecular Properties

Compound Name(4-butyl-2-hydroxyphenyl)-phenylmethanone;(2-methylphenyl)carbamic acid
PubChem CID18006890
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Name(4-butyl-2-hydroxyphenyl)-phenylmethanone;(2-methylphenyl)carbamic acid
SMILESCCCCc1ccc(C(=O)c2ccccc2)c(O)c1.Cc1ccccc1NC(=O)O
InChIInChI=1S/C17H18O2.C8H9NO2/c1-2-3-7-13-10-11-15(16(18)12-13)17(19)14-8-5-4-6-9-14;1-6-4-2-3-5-7(6)9-8(10)11/h4-6,8-12,18H,2-3,7H2,1H3;2-5,9H,1H3,(H,10,11)
InChIKeyZFAJNCOYYQAGIZ-UHFFFAOYSA-N
XLogP6.05
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.49
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(4-hexyl-2-hydroxyphenyl)-phenylmethanone
CID 139676906
[4-(4-butoxybutyl)-2-hydroxyphenyl]-phenylmethanone
CID 58352220
(2,4-dibutylphenyl)-phenylmethanone
CID 154224122
4-butyl-2-hydroxybenzoic acid
CID 14895249
[2-hydroxy-4-(2-methoxyethyl)phenyl]-phenylmethanone
CID 175588914
(4-benzyl-2-hydroxyphenyl)-phenylmethanone
CID 135369978
[2-hydroxy-4-(2-hydroxypropyl)phenyl]-phenylmethanone
CID 70252178
(2,4-dihydroxyphenyl)-(4-dodecyl-2-hydroxyphenyl)methanone
CID 23069369
(4-heptyl-2,3,5-trihydroxyphenyl)-phenylmethanone
CID 174471855
(5-ethyl-2-hydroxyphenyl)-phenylmethanone
CID 13149653
5-heptyl-N-[2-[(5-heptyl-2-hydroxybenzoyl)amino]phenyl]-2-hydroxybenzamide
CID 101305952
(4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone
CID 21448860

Frequently Asked Questions

What is the IUPAC name of (4-butyl-2-hydroxyphenyl)-phenylmethanone;(2-methylphenyl)carbamic acid?
The IUPAC name of (4-butyl-2-hydroxyphenyl)-phenylmethanone;(2-methylphenyl)carbamic acid (CID 18006890) is (4-butyl-2-hydroxyphenyl)-phenylmethanone;(2-methylphenyl)carbamic acid.
What is the SMILES notation for (4-butyl-2-hydroxyphenyl)-phenylmethanone;(2-methylphenyl)carbamic acid?
The canonical SMILES for (4-butyl-2-hydroxyphenyl)-phenylmethanone;(2-methylphenyl)carbamic acid is CCCCc1ccc(C(=O)c2ccccc2)c(O)c1.Cc1ccccc1NC(=O)O.
What is the InChIKey of (4-butyl-2-hydroxyphenyl)-phenylmethanone;(2-methylphenyl)carbamic acid?
The InChIKey is ZFAJNCOYYQAGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2.C8H9NO2/c1-2-3-7-13-10-11-15(16(18)12-13)17(19)14-8-5-4-6-9-14;1-6-4-2-3-5-7(6)9-8(10)11/h4-6,8-12,18H,2-3,7H2,1H3;2-5,9H,1H3,(H,10,11).
What are the key properties of (4-butyl-2-hydroxyphenyl)-phenylmethanone;(2-methylphenyl)carbamic acid?
(4-butyl-2-hydroxyphenyl)-phenylmethanone;(2-methylphenyl)carbamic acid has a molecular weight of 405.49 g/mol, XLogP of 6.05, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butyl-2-hydroxyphenyl)-phenylmethanone;(2-methylphenyl)carbamic acid is sourced from PubChem (CID 18006890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).