4-[7-methoxy-8-(3-methylbuta-1,3-dienyl)-3,4-dihydro-2H-chromen-2-yl]phenol

C21H22O3 — CID 141105077

IUPAC4-[7-methoxy-8-(3-methylbuta-1,3-dienyl)-3,4-dihydro-2H-chromen-2-yl]phenol
SMILESC=C(C)C=Cc1c(OC)ccc2c1OC(c1ccc(O)cc1)CC2
InChIInChI=1S/C21H22O3/c1-14(2)4-11-18-20(23-3)13-8-16-7-12-19(24-21(16)18)15-5-9-17(22)10-6-15/h4-6,8-11,13,19,22H,1,7,12H2,2-3H3
InChIKeyPNIQJELLWWMGCA-UHFFFAOYSA-N
MW322.40 g/mol
LogP5.06
Rot. Bonds4

About 4-[7-methoxy-8-(3-methylbuta-1,3-dienyl)-3,4-dihydro-2H-chromen-2-yl]phenol

4-[7-methoxy-8-(3-methylbuta-1,3-dienyl)-3,4-dihydro-2H-chromen-2-yl]phenol (PubChem CID 141105077) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is 4-[7-methoxy-8-(3-methylbuta-1,3-dienyl)-3,4-dihydro-2H-chromen-2-yl]phenol.

Molecular Properties

Compound Name4-[7-methoxy-8-(3-methylbuta-1,3-dienyl)-3,4-dihydro-2H-chromen-2-yl]phenol
PubChem CID141105077
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Name4-[7-methoxy-8-(3-methylbuta-1,3-dienyl)-3,4-dihydro-2H-chromen-2-yl]phenol
SMILESC=C(C)C=Cc1c(OC)ccc2c1OC(c1ccc(O)cc1)CC2
InChIInChI=1S/C21H22O3/c1-14(2)4-11-18-20(23-3)13-8-16-7-12-19(24-21(16)18)15-5-9-17(22)10-6-15/h4-6,8-11,13,19,22H,1,7,12H2,2-3H3
InChIKeyPNIQJELLWWMGCA-UHFFFAOYSA-N
XLogP5.06
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.40
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[7-methoxy-8-(3-methylbuta-1,3-dienyl)-3,4-dihydro-2H-chromen-2-yl]phenol?
The IUPAC name of 4-[7-methoxy-8-(3-methylbuta-1,3-dienyl)-3,4-dihydro-2H-chromen-2-yl]phenol (CID 141105077) is 4-[7-methoxy-8-(3-methylbuta-1,3-dienyl)-3,4-dihydro-2H-chromen-2-yl]phenol.
What is the SMILES notation for 4-[7-methoxy-8-(3-methylbuta-1,3-dienyl)-3,4-dihydro-2H-chromen-2-yl]phenol?
The canonical SMILES for 4-[7-methoxy-8-(3-methylbuta-1,3-dienyl)-3,4-dihydro-2H-chromen-2-yl]phenol is C=C(C)C=Cc1c(OC)ccc2c1OC(c1ccc(O)cc1)CC2.
What is the InChIKey of 4-[7-methoxy-8-(3-methylbuta-1,3-dienyl)-3,4-dihydro-2H-chromen-2-yl]phenol?
The InChIKey is PNIQJELLWWMGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3/c1-14(2)4-11-18-20(23-3)13-8-16-7-12-19(24-21(16)18)15-5-9-17(22)10-6-15/h4-6,8-11,13,19,22H,1,7,12H2,2-3H3.
What are the key properties of 4-[7-methoxy-8-(3-methylbuta-1,3-dienyl)-3,4-dihydro-2H-chromen-2-yl]phenol?
4-[7-methoxy-8-(3-methylbuta-1,3-dienyl)-3,4-dihydro-2H-chromen-2-yl]phenol has a molecular weight of 322.40 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-methoxy-8-(3-methylbuta-1,3-dienyl)-3,4-dihydro-2H-chromen-2-yl]phenol is sourced from PubChem (CID 141105077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).