1-(3-chloro-4-ethoxyphenyl)-3-(6-iodonaphthalen-2-yl)oxypropan-1-ol

C21H20ClIO3 — CID 19096979

IUPAC1-(3-chloro-4-ethoxyphenyl)-3-(6-iodonaphthalen-2-yl)oxypropan-1-ol
SMILESCCOc1ccc(C(O)CCOc2ccc3cc(I)ccc3c2)cc1Cl
InChIInChI=1S/C21H20ClIO3/c1-2-25-21-8-5-16(13-19(21)22)20(24)9-10-26-18-7-4-14-11-17(23)6-3-15(14)12-18/h3-8,11-13,20,24H,2,9-10H2,1H3
InChIKeyMZSXWCTWULKWSQ-UHFFFAOYSA-N
MW482.75 g/mol
LogP6.00
Rot. Bonds7

About 1-(3-chloro-4-ethoxyphenyl)-3-(6-iodonaphthalen-2-yl)oxypropan-1-ol

1-(3-chloro-4-ethoxyphenyl)-3-(6-iodonaphthalen-2-yl)oxypropan-1-ol (PubChem CID 19096979) has the molecular formula C21H20ClIO3 and a molecular weight of 482.75 g/mol. Its IUPAC name is 1-(3-chloro-4-ethoxyphenyl)-3-(6-iodonaphthalen-2-yl)oxypropan-1-ol.

Molecular Properties

Compound Name1-(3-chloro-4-ethoxyphenyl)-3-(6-iodonaphthalen-2-yl)oxypropan-1-ol
PubChem CID19096979
Molecular FormulaC21H20ClIO3
Molecular Weight482.75 g/mol
Exact Mass482.01
IUPAC Name1-(3-chloro-4-ethoxyphenyl)-3-(6-iodonaphthalen-2-yl)oxypropan-1-ol
SMILESCCOc1ccc(C(O)CCOc2ccc3cc(I)ccc3c2)cc1Cl
InChIInChI=1S/C21H20ClIO3/c1-2-25-21-8-5-16(13-19(21)22)20(24)9-10-26-18-7-4-14-11-17(23)6-3-15(14)12-18/h3-8,11-13,20,24H,2,9-10H2,1H3
InChIKeyMZSXWCTWULKWSQ-UHFFFAOYSA-N
XLogP6.00
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.75
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-ethoxyphenyl)propan-1-ol
CID 82629836
1-(3-chloro-4-ethoxyphenyl)ethanol
CID 82076442
1-(4-chlorophenyl)-3-naphthalen-2-yloxypropan-1-ol
CID 54113844
1-(3,4-diethoxyphenyl)-3-methoxypropan-1-ol
CID 62789961
2-(3-chloro-4-ethoxyphenoxy)ethanamine
CID 96671591
2-(3-chloro-4-ethoxyphenyl)butan-1-ol
CID 116964115
3-(3-chloro-4-ethoxyphenoxy)propan-1-amine
CID 98783905
1-(4-butoxy-3-ethoxyphenyl)butan-1-ol
CID 83952160
(1R)-1-(3-chloro-4-ethoxyphenyl)ethanamine
CID 51396913
1-(4-butoxy-3-chlorophenyl)ethanol
CID 91632940
1-(4-chloro-3-methoxyphenyl)-3-phenoxypropan-1-ol
CID 79698805
1-(3-chloro-4-phenylmethoxyphenyl)butan-1-ol
CID 83952820

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-ethoxyphenyl)-3-(6-iodonaphthalen-2-yl)oxypropan-1-ol?
The IUPAC name of 1-(3-chloro-4-ethoxyphenyl)-3-(6-iodonaphthalen-2-yl)oxypropan-1-ol (CID 19096979) is 1-(3-chloro-4-ethoxyphenyl)-3-(6-iodonaphthalen-2-yl)oxypropan-1-ol.
What is the SMILES notation for 1-(3-chloro-4-ethoxyphenyl)-3-(6-iodonaphthalen-2-yl)oxypropan-1-ol?
The canonical SMILES for 1-(3-chloro-4-ethoxyphenyl)-3-(6-iodonaphthalen-2-yl)oxypropan-1-ol is CCOc1ccc(C(O)CCOc2ccc3cc(I)ccc3c2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-ethoxyphenyl)-3-(6-iodonaphthalen-2-yl)oxypropan-1-ol?
The InChIKey is MZSXWCTWULKWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClIO3/c1-2-25-21-8-5-16(13-19(21)22)20(24)9-10-26-18-7-4-14-11-17(23)6-3-15(14)12-18/h3-8,11-13,20,24H,2,9-10H2,1H3.
What are the key properties of 1-(3-chloro-4-ethoxyphenyl)-3-(6-iodonaphthalen-2-yl)oxypropan-1-ol?
1-(3-chloro-4-ethoxyphenyl)-3-(6-iodonaphthalen-2-yl)oxypropan-1-ol has a molecular weight of 482.75 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-ethoxyphenyl)-3-(6-iodonaphthalen-2-yl)oxypropan-1-ol is sourced from PubChem (CID 19096979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).