2-(3-methoxy-4-tetradecoxyphenyl)acetyl chloride

C23H37ClO3 — CID 19015065

IUPAC2-(3-methoxy-4-tetradecoxyphenyl)acetyl chloride
SMILESCCCCCCCCCCCCCCOc1ccc(CC(=O)Cl)cc1OC
InChIInChI=1S/C23H37ClO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-27-21-16-15-20(19-23(24)25)18-22(21)26-2/h15-16,18H,3-14,17,19H2,1-2H3
InChIKeyIZRSWEBNZSGJRK-UHFFFAOYSA-N
MW397.00 g/mol
LogP7.08
Rot. Bonds17

About 2-(3-methoxy-4-tetradecoxyphenyl)acetyl chloride

2-(3-methoxy-4-tetradecoxyphenyl)acetyl chloride (PubChem CID 19015065) has the molecular formula C23H37ClO3 and a molecular weight of 397.00 g/mol. Its IUPAC name is 2-(3-methoxy-4-tetradecoxyphenyl)acetyl chloride.

Molecular Properties

Compound Name2-(3-methoxy-4-tetradecoxyphenyl)acetyl chloride
PubChem CID19015065
Molecular FormulaC23H37ClO3
Molecular Weight397.00 g/mol
Exact Mass396.24
IUPAC Name2-(3-methoxy-4-tetradecoxyphenyl)acetyl chloride
SMILESCCCCCCCCCCCCCCOc1ccc(CC(=O)Cl)cc1OC
InChIInChI=1S/C23H37ClO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-27-21-16-15-20(19-23(24)25)18-22(21)26-2/h15-16,18H,3-14,17,19H2,1-2H3
InChIKeyIZRSWEBNZSGJRK-UHFFFAOYSA-N
XLogP7.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.00
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxy-4-pentoxyphenyl)acetic acid
CID 7139436
methyl 2-(3,4-dioctoxyphenyl)acetate
CID 22938281
(3-hexoxy-4-methoxyphenyl)methanol
CID 29006684
2-(4-dodecoxy-3-methoxyphenyl)-N-[(1-propylpyridin-1-ium-4-yl)methyl]acetamide iodide
CID 19015833
2-(3-ethoxy-4-pentoxyphenyl)acetic acid
CID 7139429
1-(3,4-dimethoxyphenyl)heptan-2-one
CID 61056663
N-[(4-heptoxy-3-methoxyphenyl)methyl]propan-1-amine
CID 43278628
N-[(3-methoxy-4-octoxyphenyl)methyl]propan-1-amine
CID 54804945
N-[(3-methoxy-4-nonoxyphenyl)methyl]propan-1-amine
CID 83951182
2-methoxy-1-pentoxy-4-prop-2-enylbenzene
CID 3024287
4-(chloromethyl)-1,2-dioctoxybenzene
CID 86084009
[4-hexoxy-3-[12-[2-hexoxy-5-(hydroxymethyl)phenoxy]dodecoxy]phenyl]methanol
CID 71341806

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-4-tetradecoxyphenyl)acetyl chloride?
The IUPAC name of 2-(3-methoxy-4-tetradecoxyphenyl)acetyl chloride (CID 19015065) is 2-(3-methoxy-4-tetradecoxyphenyl)acetyl chloride.
What is the SMILES notation for 2-(3-methoxy-4-tetradecoxyphenyl)acetyl chloride?
The canonical SMILES for 2-(3-methoxy-4-tetradecoxyphenyl)acetyl chloride is CCCCCCCCCCCCCCOc1ccc(CC(=O)Cl)cc1OC.
What is the InChIKey of 2-(3-methoxy-4-tetradecoxyphenyl)acetyl chloride?
The InChIKey is IZRSWEBNZSGJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37ClO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-27-21-16-15-20(19-23(24)25)18-22(21)26-2/h15-16,18H,3-14,17,19H2,1-2H3.
What are the key properties of 2-(3-methoxy-4-tetradecoxyphenyl)acetyl chloride?
2-(3-methoxy-4-tetradecoxyphenyl)acetyl chloride has a molecular weight of 397.00 g/mol, XLogP of 7.08, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-4-tetradecoxyphenyl)acetyl chloride is sourced from PubChem (CID 19015065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).