[4-[4-(4-benzoyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-phenylmethoxyphenyl)-phenylmethanone

C75H76O12 — CID 162002318

IUPAC[4-[4-(4-benzoyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-phenylmethoxyphenyl)-phenylmethanone
SMILESCCCCCCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1.O=C(c1ccccc1)c1ccc(OCCCCOc2ccc(C(=O)c3ccccc3)c(O)c2)cc1O.O=C(c1ccccc1)c1ccc(OCc2ccccc2)cc1O
InChIInChI=1S/C30H26O6.C25H34O3.C20H16O3/c31-27-19-23(13-15-25(27)29(33)21-9-3-1-4-10-21)35-17-7-8-18-36-24-14-16-26(28(32)20-24)30(34)22-11-5-2-6-12-22;1-2-3-4-5-6-7-8-9-10-14-19-28-22-17-18-23(24(26)20-22)25(27)21-15-12-11-13-16-21;21-19-13-17(23-14-15-7-3-1-4-8-15)11-12-18(19)20(22)16-9-5-2-6-10-16/h1-6,9-16,19-20,31-32H,7-8,17-18H2;11-13,15-18,20,26H,2-10,14,19H2,1H3;1-13,21H,14H2
InChIKeyYSJKOIVMFBGEMU-UHFFFAOYSA-N
MW1169.42 g/mol
LogP16.92
Rot. Bonds30

About [4-[4-(4-benzoyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-phenylmethoxyphenyl)-phenylmethanone

[4-[4-(4-benzoyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-phenylmethoxyphenyl)-phenylmethanone (PubChem CID 162002318) has the molecular formula C75H76O12 and a molecular weight of 1169.42 g/mol. Its IUPAC name is [4-[4-(4-benzoyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-phenylmethoxyphenyl)-phenylmethanone.

Molecular Properties

Compound Name[4-[4-(4-benzoyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-phenylmethoxyphenyl)-phenylmethanone
PubChem CID162002318
Molecular FormulaC75H76O12
Molecular Weight1169.42 g/mol
Exact Mass1168.53
IUPAC Name[4-[4-(4-benzoyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-phenylmethoxyphenyl)-phenylmethanone
SMILESCCCCCCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1.O=C(c1ccccc1)c1ccc(OCCCCOc2ccc(C(=O)c3ccccc3)c(O)c2)cc1O.O=C(c1ccccc1)c1ccc(OCc2ccccc2)cc1O
InChIInChI=1S/C30H26O6.C25H34O3.C20H16O3/c31-27-19-23(13-15-25(27)29(33)21-9-3-1-4-10-21)35-17-7-8-18-36-24-14-16-26(28(32)20-24)30(34)22-11-5-2-6-12-22;1-2-3-4-5-6-7-8-9-10-14-19-28-22-17-18-23(24(26)20-22)25(27)21-15-12-11-13-16-21;21-19-13-17(23-14-15-7-3-1-4-8-15)11-12-18(19)20(22)16-9-5-2-6-10-16/h1-6,9-16,19-20,31-32H,7-8,17-18H2;11-13,15-18,20,26H,2-10,14,19H2,1H3;1-13,21H,14H2
InChIKeyYSJKOIVMFBGEMU-UHFFFAOYSA-N
XLogP16.92
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001169.42
LogP ≤ 516.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [4-[4-(4-benzoyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-phenylmethoxyphenyl)-phenylmethanone with MolForge

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Related Compounds

(4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone
CID 21448860
(4-butoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 67726812
dichloromethane;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 174965909
bis(2,4-dihydroxyphenyl)methanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone
CID 162233219
(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 22644201
3-(4-benzoyl-3-hydroxyphenoxy)propyl-dodecyl-dimethylazanium
CID 59746989
(4-hexoxy-2-hydroxyphenyl)-(2-hydroxyphenyl)methanone
CID 19832534
(2-hydroxy-4-octylperoxyphenyl)-phenylmethanone
CID 152720856
2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 175139599
1-(4-hexoxy-2-hydroxyphenyl)-2-phenylethanone
CID 4534112
[4-[4-(4-benzyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone
CID 58175145
[4-(6-aminohexoxy)-2-hydroxyphenyl]-phenylmethanone
CID 54336810

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-benzoyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-phenylmethoxyphenyl)-phenylmethanone?
The IUPAC name of [4-[4-(4-benzoyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-phenylmethoxyphenyl)-phenylmethanone (CID 162002318) is [4-[4-(4-benzoyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-phenylmethoxyphenyl)-phenylmethanone.
What is the SMILES notation for [4-[4-(4-benzoyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-phenylmethoxyphenyl)-phenylmethanone?
The canonical SMILES for [4-[4-(4-benzoyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-phenylmethoxyphenyl)-phenylmethanone is CCCCCCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1.O=C(c1ccccc1)c1ccc(OCCCCOc2ccc(C(=O)c3ccccc3)c(O)c2)cc1O.O=C(c1ccccc1)c1ccc(OCc2ccccc2)cc1O.
What is the InChIKey of [4-[4-(4-benzoyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-phenylmethoxyphenyl)-phenylmethanone?
The InChIKey is YSJKOIVMFBGEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O6.C25H34O3.C20H16O3/c31-27-19-23(13-15-25(27)29(33)21-9-3-1-4-10-21)35-17-7-8-18-36-24-14-16-26(28(32)20-24)30(34)22-11-5-2-6-12-22;1-2-3-4-5-6-7-8-9-10-14-19-28-22-17-18-23(24(26)20-22)25(27)21-15-12-11-13-16-21;21-19-13-17(23-14-15-7-3-1-4-8-15)11-12-18(19)20(22)16-9-5-2-6-10-16/h1-6,9-16,19-20,31-32H,7-8,17-18H2;11-13,15-18,20,26H,2-10,14,19H2,1H3;1-13,21H,14H2.
What are the key properties of [4-[4-(4-benzoyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-phenylmethoxyphenyl)-phenylmethanone?
[4-[4-(4-benzoyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-phenylmethoxyphenyl)-phenylmethanone has a molecular weight of 1169.42 g/mol, XLogP of 16.92, 30 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-benzoyl-3-hydroxyphenoxy)butoxy]-2-hydroxyphenyl]-phenylmethanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-phenylmethoxyphenyl)-phenylmethanone is sourced from PubChem (CID 162002318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).