[3-tert-butyl-5-(4-methoxybenzoyl)phenyl]-[4-(hydroxymethyl)phenyl]methanone

C26H26O4 — CID 90132217

IUPAC[3-tert-butyl-5-(4-methoxybenzoyl)phenyl]-[4-(hydroxymethyl)phenyl]methanone
SMILESCOc1ccc(C(=O)c2cc(C(=O)c3ccc(CO)cc3)cc(C(C)(C)C)c2)cc1
InChIInChI=1S/C26H26O4/c1-26(2,3)22-14-20(24(28)18-7-5-17(16-27)6-8-18)13-21(15-22)25(29)19-9-11-23(30-4)12-10-19/h5-15,27H,16H2,1-4H3
InChIKeyHIDFZXVUQZVMPQ-UHFFFAOYSA-N
MW402.49 g/mol
LogP4.95
Rot. Bonds6

About [3-tert-butyl-5-(4-methoxybenzoyl)phenyl]-[4-(hydroxymethyl)phenyl]methanone

[3-tert-butyl-5-(4-methoxybenzoyl)phenyl]-[4-(hydroxymethyl)phenyl]methanone (PubChem CID 90132217) has the molecular formula C26H26O4 and a molecular weight of 402.49 g/mol. Its IUPAC name is [3-tert-butyl-5-(4-methoxybenzoyl)phenyl]-[4-(hydroxymethyl)phenyl]methanone.

Molecular Properties

Compound Name[3-tert-butyl-5-(4-methoxybenzoyl)phenyl]-[4-(hydroxymethyl)phenyl]methanone
PubChem CID90132217
Molecular FormulaC26H26O4
Molecular Weight402.49 g/mol
Exact Mass402.18
IUPAC Name[3-tert-butyl-5-(4-methoxybenzoyl)phenyl]-[4-(hydroxymethyl)phenyl]methanone
SMILESCOc1ccc(C(=O)c2cc(C(=O)c3ccc(CO)cc3)cc(C(C)(C)C)c2)cc1
InChIInChI=1S/C26H26O4/c1-26(2,3)22-14-20(24(28)18-7-5-17(16-27)6-8-18)13-21(15-22)25(29)19-9-11-23(30-4)12-10-19/h5-15,27H,16H2,1-4H3
InChIKeyHIDFZXVUQZVMPQ-UHFFFAOYSA-N
XLogP4.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methoxyphenyl)methanol
CID 7738
cycloheptane;(4-methoxyphenyl)methanol
CID 142801335
[4-(4-methoxyphenyl)sulfonylphenyl]methanol
CID 70863002
[5-(4-methoxybenzoyl)-3-pyridinyl]-(4-methoxyphenyl)methanone
CID 102584961
[3-[[3,5-bis(4-tert-butylbenzoyl)phenyl]methyl]-5-(4-tert-butylbenzoyl)phenyl]-(4-tert-butylphenyl)methanone
CID 58299012
1-[4-(hydroxymethyl)phenyl]-3-(4-methoxyphenyl)prop-2-yn-1-one
CID 164736399
(3-tert-butyl-5-methoxyphenyl)methanol
CID 135139096
[2-fluoro-6-hydroxy-4-(hydroxymethyl)phenyl]-(4-methoxyphenyl)methanone
CID 68987705
[4-(2-hydroxyethoxy)phenyl]-(4-methoxyphenyl)methanone
CID 66778395
[4-[4-(4-methoxybenzoyl)benzoyl]phenyl]-(4-methylphenyl)methanone
CID 90306891
[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-(4-methoxyphenyl)methanone
CID 10950821
(4-methoxyphenyl)methanol;nitric acid
CID 71402449

Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-5-(4-methoxybenzoyl)phenyl]-[4-(hydroxymethyl)phenyl]methanone?
The IUPAC name of [3-tert-butyl-5-(4-methoxybenzoyl)phenyl]-[4-(hydroxymethyl)phenyl]methanone (CID 90132217) is [3-tert-butyl-5-(4-methoxybenzoyl)phenyl]-[4-(hydroxymethyl)phenyl]methanone.
What is the SMILES notation for [3-tert-butyl-5-(4-methoxybenzoyl)phenyl]-[4-(hydroxymethyl)phenyl]methanone?
The canonical SMILES for [3-tert-butyl-5-(4-methoxybenzoyl)phenyl]-[4-(hydroxymethyl)phenyl]methanone is COc1ccc(C(=O)c2cc(C(=O)c3ccc(CO)cc3)cc(C(C)(C)C)c2)cc1.
What is the InChIKey of [3-tert-butyl-5-(4-methoxybenzoyl)phenyl]-[4-(hydroxymethyl)phenyl]methanone?
The InChIKey is HIDFZXVUQZVMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O4/c1-26(2,3)22-14-20(24(28)18-7-5-17(16-27)6-8-18)13-21(15-22)25(29)19-9-11-23(30-4)12-10-19/h5-15,27H,16H2,1-4H3.
What are the key properties of [3-tert-butyl-5-(4-methoxybenzoyl)phenyl]-[4-(hydroxymethyl)phenyl]methanone?
[3-tert-butyl-5-(4-methoxybenzoyl)phenyl]-[4-(hydroxymethyl)phenyl]methanone has a molecular weight of 402.49 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-5-(4-methoxybenzoyl)phenyl]-[4-(hydroxymethyl)phenyl]methanone is sourced from PubChem (CID 90132217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).