(4-butoxyphenyl)-(2,3-dihydroxy-4-propan-2-yloxyphenyl)methanone

C20H24O5 — CID 175697504

IUPAC(4-butoxyphenyl)-(2,3-dihydroxy-4-propan-2-yloxyphenyl)methanone
SMILESCCCCOc1ccc(C(=O)c2ccc(OC(C)C)c(O)c2O)cc1
InChIInChI=1S/C20H24O5/c1-4-5-12-24-15-8-6-14(7-9-15)18(21)16-10-11-17(25-13(2)3)20(23)19(16)22/h6-11,13,22-23H,4-5,12H2,1-3H3
InChIKeyBGZNDPAMMYDHOG-UHFFFAOYSA-N
MW344.41 g/mol
LogP4.29
Rot. Bonds8

About (4-butoxyphenyl)-(2,3-dihydroxy-4-propan-2-yloxyphenyl)methanone

(4-butoxyphenyl)-(2,3-dihydroxy-4-propan-2-yloxyphenyl)methanone (PubChem CID 175697504) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is (4-butoxyphenyl)-(2,3-dihydroxy-4-propan-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name(4-butoxyphenyl)-(2,3-dihydroxy-4-propan-2-yloxyphenyl)methanone
PubChem CID175697504
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name(4-butoxyphenyl)-(2,3-dihydroxy-4-propan-2-yloxyphenyl)methanone
SMILESCCCCOc1ccc(C(=O)c2ccc(OC(C)C)c(O)c2O)cc1
InChIInChI=1S/C20H24O5/c1-4-5-12-24-15-8-6-14(7-9-15)18(21)16-10-11-17(25-13(2)3)20(23)19(16)22/h6-11,13,22-23H,4-5,12H2,1-3H3
InChIKeyBGZNDPAMMYDHOG-UHFFFAOYSA-N
XLogP4.29
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2-hydroxy-4-propan-2-yloxyphenyl)-(4-propoxyphenyl)methanone
CID 135325809
(2,3-dihydroxy-4-octoxyphenyl)-phenylmethanone
CID 21391594
bis(4-butoxy-2-hydroxyphenyl)methanone;bis(2-hydroxy-4-propan-2-yloxyphenyl)methanone
CID 162086592
2,2-dichloro-1-(4-pentoxyphenyl)ethanone
CID 82627435
N-(4-butoxyphenyl)-2-propan-2-yloxybenzamide
CID 17045605
4-pentoxy-N-(4-propan-2-yloxyphenyl)benzamide
CID 17340246
2-amino-1-(4-decoxyphenyl)propan-1-one
CID 19897003
(2-ethoxyphenyl)-(4-propan-2-yloxyphenyl)methanone
CID 43161508
2-methyl-1-(4-propoxyphenyl)propan-1-one
CID 595976
ethyl 4-(4-butoxybenzoyl)benzoate
CID 70804443
4-benzoyl-3-butoxybenzoic acid
CID 21440121
1-(4-butoxyphenyl)-2-phenylpropan-1-one
CID 101074435

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl)-(2,3-dihydroxy-4-propan-2-yloxyphenyl)methanone?
The IUPAC name of (4-butoxyphenyl)-(2,3-dihydroxy-4-propan-2-yloxyphenyl)methanone (CID 175697504) is (4-butoxyphenyl)-(2,3-dihydroxy-4-propan-2-yloxyphenyl)methanone.
What is the SMILES notation for (4-butoxyphenyl)-(2,3-dihydroxy-4-propan-2-yloxyphenyl)methanone?
The canonical SMILES for (4-butoxyphenyl)-(2,3-dihydroxy-4-propan-2-yloxyphenyl)methanone is CCCCOc1ccc(C(=O)c2ccc(OC(C)C)c(O)c2O)cc1.
What is the InChIKey of (4-butoxyphenyl)-(2,3-dihydroxy-4-propan-2-yloxyphenyl)methanone?
The InChIKey is BGZNDPAMMYDHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O5/c1-4-5-12-24-15-8-6-14(7-9-15)18(21)16-10-11-17(25-13(2)3)20(23)19(16)22/h6-11,13,22-23H,4-5,12H2,1-3H3.
What are the key properties of (4-butoxyphenyl)-(2,3-dihydroxy-4-propan-2-yloxyphenyl)methanone?
(4-butoxyphenyl)-(2,3-dihydroxy-4-propan-2-yloxyphenyl)methanone has a molecular weight of 344.41 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl)-(2,3-dihydroxy-4-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 175697504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).