(3-methoxyphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone

C26H22O2 — CID 174525868

IUPAC(3-methoxyphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
SMILESCOc1cccc(C(=O)C2C=c3c(ccc4c3=CCc3ccccc3-4)CC2)c1
InChIInChI=1S/C26H22O2/c1-28-21-7-4-6-19(15-21)26(27)20-10-9-18-12-13-23-22-8-3-2-5-17(22)11-14-24(23)25(18)16-20/h2-8,12-16,20H,9-11H2,1H3
InChIKeyXRYQPIRFCDHPCO-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.92
Rot. Bonds3

About (3-methoxyphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone

(3-methoxyphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone (PubChem CID 174525868) has the molecular formula C26H22O2 and a molecular weight of 366.46 g/mol. Its IUPAC name is (3-methoxyphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone.

Molecular Properties

Compound Name(3-methoxyphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
PubChem CID174525868
Molecular FormulaC26H22O2
Molecular Weight366.46 g/mol
Exact Mass366.16
IUPAC Name(3-methoxyphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
SMILESCOc1cccc(C(=O)C2C=c3c(ccc4c3=CCc3ccccc3-4)CC2)c1
InChIInChI=1S/C26H22O2/c1-28-21-7-4-6-19(15-21)26(27)20-10-9-18-12-13-23-22-8-3-2-5-17(22)11-14-24(23)25(18)16-20/h2-8,12-16,20H,9-11H2,1H3
InChIKeyXRYQPIRFCDHPCO-UHFFFAOYSA-N
XLogP3.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone?
The IUPAC name of (3-methoxyphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone (CID 174525868) is (3-methoxyphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone.
What is the SMILES notation for (3-methoxyphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone?
The canonical SMILES for (3-methoxyphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone is COc1cccc(C(=O)C2C=c3c(ccc4c3=CCc3ccccc3-4)CC2)c1.
What is the InChIKey of (3-methoxyphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone?
The InChIKey is XRYQPIRFCDHPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O2/c1-28-21-7-4-6-19(15-21)26(27)20-10-9-18-12-13-23-22-8-3-2-5-17(22)11-14-24(23)25(18)16-20/h2-8,12-16,20H,9-11H2,1H3.
What are the key properties of (3-methoxyphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone?
(3-methoxyphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone has a molecular weight of 366.46 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone is sourced from PubChem (CID 174525868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).