(4-butoxy-2-hydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-(3-methoxyphenyl)methanone

C19H24O5 — CID 19907970

IUPAC(4-butoxy-2-hydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-(3-methoxyphenyl)methanone
SMILESCCCCOC1(OC)C=CC(C(=O)c2cccc(OC)c2)C(O)=C1
InChIInChI=1S/C19H24O5/c1-4-5-11-24-19(23-3)10-9-16(17(20)13-19)18(21)14-7-6-8-15(12-14)22-2/h6-10,12-13,16,20H,4-5,11H2,1-3H3
InChIKeyRHYKOXQXCSBQFN-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.67
Rot. Bonds8

About (4-butoxy-2-hydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-(3-methoxyphenyl)methanone

(4-butoxy-2-hydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-(3-methoxyphenyl)methanone (PubChem CID 19907970) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is (4-butoxy-2-hydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name(4-butoxy-2-hydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-(3-methoxyphenyl)methanone
PubChem CID19907970
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Name(4-butoxy-2-hydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-(3-methoxyphenyl)methanone
SMILESCCCCOC1(OC)C=CC(C(=O)c2cccc(OC)c2)C(O)=C1
InChIInChI=1S/C19H24O5/c1-4-5-11-24-19(23-3)10-9-16(17(20)13-19)18(21)14-7-6-8-15(12-14)22-2/h6-10,12-13,16,20H,4-5,11H2,1-3H3
InChIKeyRHYKOXQXCSBQFN-UHFFFAOYSA-N
XLogP3.67
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4-butoxy-2-hydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-(3-methoxyphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-dodecoxy-2,4-dihydroxycyclohexa-2,5-dien-1-yl)-phenylmethanone
CID 67207369
methane;pentyl 3-methoxybenzoate
CID 175424879
2-butoxyethyl 3-methoxybenzenecarboperoxoate
CID 173266917
1-(3-methoxyphenyl)tetradecan-1-one
CID 146007363
cyclopropyl-(3-methoxyphenyl)methanone
CID 12634433
(4-methoxyphenyl) 3-butoxybenzoate
CID 23012333
(1-aminocyclopropyl)-(3-methoxyphenyl)methanone
CID 116576589
3-methoxy-N,N-dipropylbenzamide
CID 669439
N,N-dihydroxy-3-methoxybenzamide
CID 91426750
3-methoxy-N,N-bis(octadec-1-enyl)benzamide
CID 139819846
3-methoxy-N-tridecylbenzamide
CID 139819898
pentyl 2-[(3-methoxybenzoyl)-methylamino]acetate
CID 91715426

Frequently Asked Questions

What is the IUPAC name of (4-butoxy-2-hydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-(3-methoxyphenyl)methanone?
The IUPAC name of (4-butoxy-2-hydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-(3-methoxyphenyl)methanone (CID 19907970) is (4-butoxy-2-hydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-(3-methoxyphenyl)methanone.
What is the SMILES notation for (4-butoxy-2-hydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-(3-methoxyphenyl)methanone?
The canonical SMILES for (4-butoxy-2-hydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-(3-methoxyphenyl)methanone is CCCCOC1(OC)C=CC(C(=O)c2cccc(OC)c2)C(O)=C1.
What is the InChIKey of (4-butoxy-2-hydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-(3-methoxyphenyl)methanone?
The InChIKey is RHYKOXQXCSBQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O5/c1-4-5-11-24-19(23-3)10-9-16(17(20)13-19)18(21)14-7-6-8-15(12-14)22-2/h6-10,12-13,16,20H,4-5,11H2,1-3H3.
What are the key properties of (4-butoxy-2-hydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-(3-methoxyphenyl)methanone?
(4-butoxy-2-hydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-(3-methoxyphenyl)methanone has a molecular weight of 332.40 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxy-2-hydroxy-4-methoxycyclohexa-2,5-dien-1-yl)-(3-methoxyphenyl)methanone is sourced from PubChem (CID 19907970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).