11-(5-bromo-8-ethoxy-7H-chromen-2-yl)undecan-1-ol

C22H33BrO3 — CID 123633126

IUPAC11-(5-bromo-8-ethoxy-7H-chromen-2-yl)undecan-1-ol
SMILESCCOC1=C2OC(CCCCCCCCCCCO)=CC=C2C(Br)=CC1
InChIInChI=1S/C22H33BrO3/c1-2-25-21-16-15-20(23)19-14-13-18(26-22(19)21)12-10-8-6-4-3-5-7-9-11-17-24/h13-15,24H,2-12,16-17H2,1H3
InChIKeyZXTFNRCAMMVEDL-UHFFFAOYSA-N
MW425.41 g/mol
LogP6.65
Rot. Bonds13

About 11-(5-bromo-8-ethoxy-7H-chromen-2-yl)undecan-1-ol

11-(5-bromo-8-ethoxy-7H-chromen-2-yl)undecan-1-ol (PubChem CID 123633126) has the molecular formula C22H33BrO3 and a molecular weight of 425.41 g/mol. Its IUPAC name is 11-(5-bromo-8-ethoxy-7H-chromen-2-yl)undecan-1-ol.

Molecular Properties

Compound Name11-(5-bromo-8-ethoxy-7H-chromen-2-yl)undecan-1-ol
PubChem CID123633126
Molecular FormulaC22H33BrO3
Molecular Weight425.41 g/mol
Exact Mass424.16
IUPAC Name11-(5-bromo-8-ethoxy-7H-chromen-2-yl)undecan-1-ol
SMILESCCOC1=C2OC(CCCCCCCCCCCO)=CC=C2C(Br)=CC1
InChIInChI=1S/C22H33BrO3/c1-2-25-21-16-15-20(23)19-14-13-18(26-22(19)21)12-10-8-6-4-3-5-7-9-11-17-24/h13-15,24H,2-12,16-17H2,1H3
InChIKeyZXTFNRCAMMVEDL-UHFFFAOYSA-N
XLogP6.65
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.41
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-2,5-dioctoxycyclohexa-1,3-diene
CID 141297757
11-[(3-Dodecoxy-6,7-dihydronaphthalen-2-yl)oxy]undecan-1-ol
CID 167506354
5,6-Dibromo-2,5-dimethyl-3,6-dioctoxycyclohexa-1,3-diene
CID 19609450

Frequently Asked Questions

What is the IUPAC name of 11-(5-bromo-8-ethoxy-7H-chromen-2-yl)undecan-1-ol?
The IUPAC name of 11-(5-bromo-8-ethoxy-7H-chromen-2-yl)undecan-1-ol (CID 123633126) is 11-(5-bromo-8-ethoxy-7H-chromen-2-yl)undecan-1-ol.
What is the SMILES notation for 11-(5-bromo-8-ethoxy-7H-chromen-2-yl)undecan-1-ol?
The canonical SMILES for 11-(5-bromo-8-ethoxy-7H-chromen-2-yl)undecan-1-ol is CCOC1=C2OC(CCCCCCCCCCCO)=CC=C2C(Br)=CC1.
What is the InChIKey of 11-(5-bromo-8-ethoxy-7H-chromen-2-yl)undecan-1-ol?
The InChIKey is ZXTFNRCAMMVEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33BrO3/c1-2-25-21-16-15-20(23)19-14-13-18(26-22(19)21)12-10-8-6-4-3-5-7-9-11-17-24/h13-15,24H,2-12,16-17H2,1H3.
What are the key properties of 11-(5-bromo-8-ethoxy-7H-chromen-2-yl)undecan-1-ol?
11-(5-bromo-8-ethoxy-7H-chromen-2-yl)undecan-1-ol has a molecular weight of 425.41 g/mol, XLogP of 6.65, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(5-bromo-8-ethoxy-7H-chromen-2-yl)undecan-1-ol is sourced from PubChem (CID 123633126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).