2-[4-chloro-3-(3-methoxypropoxy)phenyl]-2-(1-methylcyclopropyl)acetaldehyde

C16H21ClO3 — CID 118279230

IUPAC2-[4-chloro-3-(3-methoxypropoxy)phenyl]-2-(1-methylcyclopropyl)acetaldehyde
SMILESCOCCCOc1cc(C(C=O)C2(C)CC2)ccc1Cl
InChIInChI=1S/C16H21ClO3/c1-16(6-7-16)13(11-18)12-4-5-14(17)15(10-12)20-9-3-8-19-2/h4-5,10-11,13H,3,6-9H2,1-2H3
InChIKeyRMMXFMKQQBEOAX-UHFFFAOYSA-N
MW296.79 g/mol
LogP3.84
Rot. Bonds8

About 2-[4-chloro-3-(3-methoxypropoxy)phenyl]-2-(1-methylcyclopropyl)acetaldehyde

2-[4-chloro-3-(3-methoxypropoxy)phenyl]-2-(1-methylcyclopropyl)acetaldehyde (PubChem CID 118279230) has the molecular formula C16H21ClO3 and a molecular weight of 296.79 g/mol. Its IUPAC name is 2-[4-chloro-3-(3-methoxypropoxy)phenyl]-2-(1-methylcyclopropyl)acetaldehyde.

Molecular Properties

Compound Name2-[4-chloro-3-(3-methoxypropoxy)phenyl]-2-(1-methylcyclopropyl)acetaldehyde
PubChem CID118279230
Molecular FormulaC16H21ClO3
Molecular Weight296.79 g/mol
Exact Mass296.12
IUPAC Name2-[4-chloro-3-(3-methoxypropoxy)phenyl]-2-(1-methylcyclopropyl)acetaldehyde
SMILESCOCCCOc1cc(C(C=O)C2(C)CC2)ccc1Cl
InChIInChI=1S/C16H21ClO3/c1-16(6-7-16)13(11-18)12-4-5-14(17)15(10-12)20-9-3-8-19-2/h4-5,10-11,13H,3,6-9H2,1-2H3
InChIKeyRMMXFMKQQBEOAX-UHFFFAOYSA-N
XLogP3.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.79
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R,3S)-2-[4-chloro-3-(2-methoxyethoxy)phenyl]pentan-3-yl]formamide
CID 125472970
[4-chloro-3-(3-methoxypropoxy)phenyl]methanol
CID 70333908
(1S)-1-[3-chloro-4-(4-methoxybutoxy)phenyl]ethanamine
CID 113436828
3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoic acid
CID 155339816
1-chloro-2-[3-(2-methoxyethoxy)propoxy]-4-nitrobenzene
CID 103415777
2-ethylhexyl 3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoate
CID 155339755
2-[4-chloro-3-(3-methoxypropoxy)phenyl]cycloheptan-1-one
CID 126506681
1-chloro-2-(4-methoxybutoxy)benzene
CID 59339544
3-[[4-chloro-3-(3-methoxypropoxy)phenoxy]methyl]-4-methylpentanoic acid
CID 139490027
N-[1-[4-cyclopropyl-3-(3-methoxypropoxy)phenyl]ethyl]cyclopropanamine
CID 118313351
7-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-1,2,3a,9b-tetrahydrocyclopenta[c]isoquinoline
CID 130338749
[1-[4-chloro-3-(3-methoxypropoxy)phenyl]-3-methylbutan-2-yl]urea
CID 123935421

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(3-methoxypropoxy)phenyl]-2-(1-methylcyclopropyl)acetaldehyde?
The IUPAC name of 2-[4-chloro-3-(3-methoxypropoxy)phenyl]-2-(1-methylcyclopropyl)acetaldehyde (CID 118279230) is 2-[4-chloro-3-(3-methoxypropoxy)phenyl]-2-(1-methylcyclopropyl)acetaldehyde.
What is the SMILES notation for 2-[4-chloro-3-(3-methoxypropoxy)phenyl]-2-(1-methylcyclopropyl)acetaldehyde?
The canonical SMILES for 2-[4-chloro-3-(3-methoxypropoxy)phenyl]-2-(1-methylcyclopropyl)acetaldehyde is COCCCOc1cc(C(C=O)C2(C)CC2)ccc1Cl.
What is the InChIKey of 2-[4-chloro-3-(3-methoxypropoxy)phenyl]-2-(1-methylcyclopropyl)acetaldehyde?
The InChIKey is RMMXFMKQQBEOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO3/c1-16(6-7-16)13(11-18)12-4-5-14(17)15(10-12)20-9-3-8-19-2/h4-5,10-11,13H,3,6-9H2,1-2H3.
What are the key properties of 2-[4-chloro-3-(3-methoxypropoxy)phenyl]-2-(1-methylcyclopropyl)acetaldehyde?
2-[4-chloro-3-(3-methoxypropoxy)phenyl]-2-(1-methylcyclopropyl)acetaldehyde has a molecular weight of 296.79 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(3-methoxypropoxy)phenyl]-2-(1-methylcyclopropyl)acetaldehyde is sourced from PubChem (CID 118279230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).