[4-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-1,4-oxazepan-6-yl]methanol

C17H26ClNO4 — CID 70785122

IUPAC[4-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-1,4-oxazepan-6-yl]methanol
SMILESCCCOc1c(CN2CCOCC(CO)C2)cc(Cl)cc1OC
InChIInChI=1S/C17H26ClNO4/c1-3-5-23-17-14(7-15(18)8-16(17)21-2)10-19-4-6-22-12-13(9-19)11-20/h7-8,13,20H,3-6,9-12H2,1-2H3
InChIKeyDIHHXGYESFFNHQ-UHFFFAOYSA-N
MW343.85 g/mol
LogP2.58
Rot. Bonds7

About [4-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-1,4-oxazepan-6-yl]methanol

[4-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-1,4-oxazepan-6-yl]methanol (PubChem CID 70785122) has the molecular formula C17H26ClNO4 and a molecular weight of 343.85 g/mol. Its IUPAC name is [4-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-1,4-oxazepan-6-yl]methanol.

Molecular Properties

Compound Name[4-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-1,4-oxazepan-6-yl]methanol
PubChem CID70785122
Molecular FormulaC17H26ClNO4
Molecular Weight343.85 g/mol
Exact Mass343.16
IUPAC Name[4-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-1,4-oxazepan-6-yl]methanol
SMILESCCCOc1c(CN2CCOCC(CO)C2)cc(Cl)cc1OC
InChIInChI=1S/C17H26ClNO4/c1-3-5-23-17-14(7-15(18)8-16(17)21-2)10-19-4-6-22-12-13(9-19)11-20/h7-8,13,20H,3-6,9-12H2,1-2H3
InChIKeyDIHHXGYESFFNHQ-UHFFFAOYSA-N
XLogP2.58
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.85
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S,5S,6R,7R)-3-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol
CID 155495203
1-[(6S)-4-[(3,5-dichloro-2-methoxyphenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine
CID 95728687
1-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-4-cyclopropyl-2-methylpiperazine
CID 157017128
1-[5-chloro-3-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]-N-methylmethanamine
CID 104664509
[(3R)-4-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]morpholin-3-yl]methanol
CID 99935125
(3aS,6aR)-2-[(5-chloro-2,3-dimethoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 138808583
(5-chloro-3-methoxy-2-pentoxyphenyl)methanol
CID 113438830
(3S,8aS)-2-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137342357
(4S)-4-[[(5-chloro-3-methoxy-2-propoxyphenyl)methyl-methylamino]methyl]-1-methylpyrrolidin-2-one
CID 99950516
N-[[1-[(5-chloro-2,3-dimethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]acetamide
CID 56704279
4-[(5-chloro-2-propoxyphenyl)methyl]morpholine;hydron;chloride
CID 660603
N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]-2-morpholin-4-ylethanamine
CID 17159763

Frequently Asked Questions

What is the IUPAC name of [4-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-1,4-oxazepan-6-yl]methanol?
The IUPAC name of [4-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-1,4-oxazepan-6-yl]methanol (CID 70785122) is [4-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-1,4-oxazepan-6-yl]methanol.
What is the SMILES notation for [4-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-1,4-oxazepan-6-yl]methanol?
The canonical SMILES for [4-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-1,4-oxazepan-6-yl]methanol is CCCOc1c(CN2CCOCC(CO)C2)cc(Cl)cc1OC.
What is the InChIKey of [4-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-1,4-oxazepan-6-yl]methanol?
The InChIKey is DIHHXGYESFFNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO4/c1-3-5-23-17-14(7-15(18)8-16(17)21-2)10-19-4-6-22-12-13(9-19)11-20/h7-8,13,20H,3-6,9-12H2,1-2H3.
What are the key properties of [4-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-1,4-oxazepan-6-yl]methanol?
[4-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-1,4-oxazepan-6-yl]methanol has a molecular weight of 343.85 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-1,4-oxazepan-6-yl]methanol is sourced from PubChem (CID 70785122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).