methyl 3-chloro-4-(4-propoxyphenyl)butanoate

C14H19ClO3 — CID 82352059

IUPACmethyl 3-chloro-4-(4-propoxyphenyl)butanoate
SMILESCCCOc1ccc(CC(Cl)CC(=O)OC)cc1
InChIInChI=1S/C14H19ClO3/c1-3-8-18-13-6-4-11(5-7-13)9-12(15)10-14(16)17-2/h4-7,12H,3,8-10H2,1-2H3
InChIKeyHEGPFSRAPBHUDS-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.19
Rot. Bonds7

About methyl 3-chloro-4-(4-propoxyphenyl)butanoate

methyl 3-chloro-4-(4-propoxyphenyl)butanoate (PubChem CID 82352059) has the molecular formula C14H19ClO3 and a molecular weight of 270.76 g/mol. Its IUPAC name is methyl 3-chloro-4-(4-propoxyphenyl)butanoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-(4-propoxyphenyl)butanoate
PubChem CID82352059
Molecular FormulaC14H19ClO3
Molecular Weight270.76 g/mol
Exact Mass270.10
IUPAC Namemethyl 3-chloro-4-(4-propoxyphenyl)butanoate
SMILESCCCOc1ccc(CC(Cl)CC(=O)OC)cc1
InChIInChI=1S/C14H19ClO3/c1-3-8-18-13-6-4-11(5-7-13)9-12(15)10-14(16)17-2/h4-7,12H,3,8-10H2,1-2H3
InChIKeyHEGPFSRAPBHUDS-UHFFFAOYSA-N
XLogP3.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-chloro-4-(4-chlorophenyl)butanoate
CID 82352044
methyl 3-(4-propoxyphenyl)propanoate
CID 22949961
methyl 3-chloro-4-(3,4-diethoxyphenyl)butanoate
CID 82352083
3-(4-propoxyphenyl)-2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
CID 174275582
ethane;2-methyl-3-(4-propoxyphenyl)propanoic acid
CID 144819636
2-chloro-N-[(4-propoxyphenyl)methyl]propanamide
CID 82109238
methyl 4-(4-ethoxyphenyl)-3-(propan-2-ylamino)butanoate
CID 82351403
methyl 3-[4-(2-hydroxypropyl)phenoxy]propanoate
CID 113323144
methyl 3-[4-[2-(propylamino)propyl]phenoxy]propanoate
CID 115495159
3-(diethylamino)-4-(4-propoxyphenyl)butanoic acid
CID 82352352
2-chloro-2-(4-propoxyphenyl)acetic acid
CID 82288302
(3R)-4-(4-butoxyphenyl)-3-hydroxybutanoic acid
CID 125466201

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-(4-propoxyphenyl)butanoate?
The IUPAC name of methyl 3-chloro-4-(4-propoxyphenyl)butanoate (CID 82352059) is methyl 3-chloro-4-(4-propoxyphenyl)butanoate.
What is the SMILES notation for methyl 3-chloro-4-(4-propoxyphenyl)butanoate?
The canonical SMILES for methyl 3-chloro-4-(4-propoxyphenyl)butanoate is CCCOc1ccc(CC(Cl)CC(=O)OC)cc1.
What is the InChIKey of methyl 3-chloro-4-(4-propoxyphenyl)butanoate?
The InChIKey is HEGPFSRAPBHUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO3/c1-3-8-18-13-6-4-11(5-7-13)9-12(15)10-14(16)17-2/h4-7,12H,3,8-10H2,1-2H3.
What are the key properties of methyl 3-chloro-4-(4-propoxyphenyl)butanoate?
methyl 3-chloro-4-(4-propoxyphenyl)butanoate has a molecular weight of 270.76 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-(4-propoxyphenyl)butanoate is sourced from PubChem (CID 82352059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).