[2-[(Z)-3-hydroxy-1-(6-methoxy-3,4-dihydronaphthalen-1-yl)-3-methylbut-1-enyl]-4-methylphenyl] acetate

C25H28O4 — CID 10524568

IUPAC[2-[(Z)-3-hydroxy-1-(6-methoxy-3,4-dihydronaphthalen-1-yl)-3-methylbut-1-enyl]-4-methylphenyl] acetate
SMILESCOc1ccc2c(c1)CCC=C2/C(=C/C(C)(C)O)c1cc(C)ccc1OC(C)=O
InChIInChI=1S/C25H28O4/c1-16-9-12-24(29-17(2)26)22(13-16)23(15-25(3,4)27)21-8-6-7-18-14-19(28-5)10-11-20(18)21/h8-15,27H,6-7H2,1-5H3/b23-15-
InChIKeyKMVZWSRAUHEQET-HAHDFKILSA-N
MW392.50 g/mol
LogP5.11
Rot. Bonds5

About [2-[(Z)-3-hydroxy-1-(6-methoxy-3,4-dihydronaphthalen-1-yl)-3-methylbut-1-enyl]-4-methylphenyl] acetate

[2-[(Z)-3-hydroxy-1-(6-methoxy-3,4-dihydronaphthalen-1-yl)-3-methylbut-1-enyl]-4-methylphenyl] acetate (PubChem CID 10524568) has the molecular formula C25H28O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is [2-[(Z)-3-hydroxy-1-(6-methoxy-3,4-dihydronaphthalen-1-yl)-3-methylbut-1-enyl]-4-methylphenyl] acetate.

Molecular Properties

Compound Name[2-[(Z)-3-hydroxy-1-(6-methoxy-3,4-dihydronaphthalen-1-yl)-3-methylbut-1-enyl]-4-methylphenyl] acetate
PubChem CID10524568
Molecular FormulaC25H28O4
Molecular Weight392.50 g/mol
Exact Mass392.20
IUPAC Name[2-[(Z)-3-hydroxy-1-(6-methoxy-3,4-dihydronaphthalen-1-yl)-3-methylbut-1-enyl]-4-methylphenyl] acetate
SMILESCOc1ccc2c(c1)CCC=C2/C(=C/C(C)(C)O)c1cc(C)ccc1OC(C)=O
InChIInChI=1S/C25H28O4/c1-16-9-12-24(29-17(2)26)22(13-16)23(15-25(3,4)27)21-8-6-7-18-14-19(28-5)10-11-20(18)21/h8-15,27H,6-7H2,1-5H3/b23-15-
InChIKeyKMVZWSRAUHEQET-HAHDFKILSA-N
XLogP5.11
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(Z)-1-(4-tert-butylcyclohexen-1-yl)-3-hydroxy-3-methylbut-1-enyl]-4-methylphenyl] acetate
CID 10571220
N-[1-(6-methoxy-3,4-dihydronaphthalen-1-yl)ethenyl]-N-methylacetamide
CID 11054318
(6-methoxy-3,4-dihydronaphthalen-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 10043693
(6-methoxy-3,4-dihydronaphthalen-1-yl) 2,2,2-trifluoroacetate
CID 14175471
6-methoxy-3,4-dihydronaphthalene-1-carbaldehyde
CID 13275745
methyl 2-acetyloxy-5-methoxybenzoate
CID 131843602
2-methoxy-5-methyl-8,9-dihydro-7H-benzo[7]annulene
CID 13275751
phenyl 2-acetyloxy-5-methylbenzoate
CID 139745245
(1-tert-butyl-6-methoxynaphthalen-2-yl) acetate
CID 172766111
[2-(2-acetyloxy-4-methoxybenzoyl)-5-methoxyphenyl] acetate
CID 121279078
[4-[2-[4-[4-[2-[4-(N-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenoxy]carbonyloxyphenyl]propan-2-yl]-2-methylphenyl] acetate
CID 59047681
(2E)-2-(5-methoxy-2,3-dihydroinden-1-ylidene)acetamide
CID 10888983

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-3-hydroxy-1-(6-methoxy-3,4-dihydronaphthalen-1-yl)-3-methylbut-1-enyl]-4-methylphenyl] acetate?
The IUPAC name of [2-[(Z)-3-hydroxy-1-(6-methoxy-3,4-dihydronaphthalen-1-yl)-3-methylbut-1-enyl]-4-methylphenyl] acetate (CID 10524568) is [2-[(Z)-3-hydroxy-1-(6-methoxy-3,4-dihydronaphthalen-1-yl)-3-methylbut-1-enyl]-4-methylphenyl] acetate.
What is the SMILES notation for [2-[(Z)-3-hydroxy-1-(6-methoxy-3,4-dihydronaphthalen-1-yl)-3-methylbut-1-enyl]-4-methylphenyl] acetate?
The canonical SMILES for [2-[(Z)-3-hydroxy-1-(6-methoxy-3,4-dihydronaphthalen-1-yl)-3-methylbut-1-enyl]-4-methylphenyl] acetate is COc1ccc2c(c1)CCC=C2/C(=C/C(C)(C)O)c1cc(C)ccc1OC(C)=O.
What is the InChIKey of [2-[(Z)-3-hydroxy-1-(6-methoxy-3,4-dihydronaphthalen-1-yl)-3-methylbut-1-enyl]-4-methylphenyl] acetate?
The InChIKey is KMVZWSRAUHEQET-HAHDFKILSA-N. The full InChI is InChI=1S/C25H28O4/c1-16-9-12-24(29-17(2)26)22(13-16)23(15-25(3,4)27)21-8-6-7-18-14-19(28-5)10-11-20(18)21/h8-15,27H,6-7H2,1-5H3/b23-15-.
What are the key properties of [2-[(Z)-3-hydroxy-1-(6-methoxy-3,4-dihydronaphthalen-1-yl)-3-methylbut-1-enyl]-4-methylphenyl] acetate?
[2-[(Z)-3-hydroxy-1-(6-methoxy-3,4-dihydronaphthalen-1-yl)-3-methylbut-1-enyl]-4-methylphenyl] acetate has a molecular weight of 392.50 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-3-hydroxy-1-(6-methoxy-3,4-dihydronaphthalen-1-yl)-3-methylbut-1-enyl]-4-methylphenyl] acetate is sourced from PubChem (CID 10524568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).