3-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-1-[2-hydroxy-4-methoxy-3-(3-methylbuta-1,3-dienyl)phenyl]prop-2-en-1-one

C21H22O5 — CID 141105062

IUPAC3-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-1-[2-hydroxy-4-methoxy-3-(3-methylbuta-1,3-dienyl)phenyl]prop-2-en-1-one
SMILESC=C(C)C=Cc1c(OC)ccc(C(=O)C=CC2C=CC(O)=C(O)C2)c1O
InChIInChI=1S/C21H22O5/c1-13(2)4-7-16-20(26-3)11-8-15(21(16)25)17(22)9-5-14-6-10-18(23)19(24)12-14/h4-11,14,23-25H,1,12H2,2-3H3
InChIKeyNNPVQCXVOCMFTR-UHFFFAOYSA-N
MW354.40 g/mol
LogP4.63
Rot. Bonds6

About 3-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-1-[2-hydroxy-4-methoxy-3-(3-methylbuta-1,3-dienyl)phenyl]prop-2-en-1-one

3-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-1-[2-hydroxy-4-methoxy-3-(3-methylbuta-1,3-dienyl)phenyl]prop-2-en-1-one (PubChem CID 141105062) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is 3-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-1-[2-hydroxy-4-methoxy-3-(3-methylbuta-1,3-dienyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-1-[2-hydroxy-4-methoxy-3-(3-methylbuta-1,3-dienyl)phenyl]prop-2-en-1-one
PubChem CID141105062
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name3-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-1-[2-hydroxy-4-methoxy-3-(3-methylbuta-1,3-dienyl)phenyl]prop-2-en-1-one
SMILESC=C(C)C=Cc1c(OC)ccc(C(=O)C=CC2C=CC(O)=C(O)C2)c1O
InChIInChI=1S/C21H22O5/c1-13(2)4-7-16-20(26-3)11-8-15(21(16)25)17(22)9-5-14-6-10-18(23)19(24)12-14/h4-11,14,23-25H,1,12H2,2-3H3
InChIKeyNNPVQCXVOCMFTR-UHFFFAOYSA-N
XLogP4.63
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[2-hydroxy-4-methoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-5-methylhexa-2,4-dien-1-one
CID 141105081
3-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one
CID 71440148
1-[2,4-dimethoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 141105091
[4-[3-[2-acetyloxy-4-methoxy-3-(3-methylbuta-1,3-dienyl)phenyl]-3-oxoprop-1-enyl]phenyl] acetate
CID 141105071
3-methoxy-2-(3-methylbuta-1,3-dienyl)phenol
CID 141105090
3-(4-hydroxyphenyl)-1-[4-methoxy-3-(3-methylbuta-1,3-dienyl)-2-phenylmethoxyphenyl]prop-2-en-1-one
CID 141105070
1-(2-hydroxy-3,4-dimethoxyphenyl)but-2-en-1-one
CID 70517887
1-(2-hydroxy-3,4-dimethoxyphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 71440077
(2-hydroxy-4-methoxy-3-prop-1-enylphenyl)-phenylmethanone
CID 67658213
(Z)-1-(2-hydroxy-3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92529821
1-(2,4-dimethoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 69051242
4-[7-methoxy-8-(3-methylbuta-1,3-dienyl)-3,4-dihydro-2H-chromen-2-yl]phenol
CID 141105077

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-1-[2-hydroxy-4-methoxy-3-(3-methylbuta-1,3-dienyl)phenyl]prop-2-en-1-one?
The IUPAC name of 3-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-1-[2-hydroxy-4-methoxy-3-(3-methylbuta-1,3-dienyl)phenyl]prop-2-en-1-one (CID 141105062) is 3-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-1-[2-hydroxy-4-methoxy-3-(3-methylbuta-1,3-dienyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-1-[2-hydroxy-4-methoxy-3-(3-methylbuta-1,3-dienyl)phenyl]prop-2-en-1-one?
The canonical SMILES for 3-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-1-[2-hydroxy-4-methoxy-3-(3-methylbuta-1,3-dienyl)phenyl]prop-2-en-1-one is C=C(C)C=Cc1c(OC)ccc(C(=O)C=CC2C=CC(O)=C(O)C2)c1O.
What is the InChIKey of 3-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-1-[2-hydroxy-4-methoxy-3-(3-methylbuta-1,3-dienyl)phenyl]prop-2-en-1-one?
The InChIKey is NNPVQCXVOCMFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5/c1-13(2)4-7-16-20(26-3)11-8-15(21(16)25)17(22)9-5-14-6-10-18(23)19(24)12-14/h4-11,14,23-25H,1,12H2,2-3H3.
What are the key properties of 3-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-1-[2-hydroxy-4-methoxy-3-(3-methylbuta-1,3-dienyl)phenyl]prop-2-en-1-one?
3-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-1-[2-hydroxy-4-methoxy-3-(3-methylbuta-1,3-dienyl)phenyl]prop-2-en-1-one has a molecular weight of 354.40 g/mol, XLogP of 4.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)-1-[2-hydroxy-4-methoxy-3-(3-methylbuta-1,3-dienyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 141105062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).