methane;4-methoxy-3-(3-methoxypropoxy)benzoic acid;4-methoxy-3-(3-methoxypropoxy)benzoyl chloride

C25H35ClO9 — CID 157266381

IUPACmethane;4-methoxy-3-(3-methoxypropoxy)benzoic acid;4-methoxy-3-(3-methoxypropoxy)benzoyl chloride
SMILESC.COCCCOc1cc(C(=O)Cl)ccc1OC.COCCCOc1cc(C(=O)O)ccc1OC
InChIInChI=1S/C12H15ClO4.C12H16O5.CH4/c2*1-15-6-3-7-17-11-8-9(12(13)14)4-5-10(11)16-2;/h4-5,8H,3,6-7H2,1-2H3;4-5,8H,3,6-7H2,1-2H3,(H,13,14);1H4
InChIKeyAYAUGIBQEPPJLY-UHFFFAOYSA-N
MW515.00 g/mol
LogP4.93
Rot. Bonds14

About methane;4-methoxy-3-(3-methoxypropoxy)benzoic acid;4-methoxy-3-(3-methoxypropoxy)benzoyl chloride

methane;4-methoxy-3-(3-methoxypropoxy)benzoic acid;4-methoxy-3-(3-methoxypropoxy)benzoyl chloride (PubChem CID 157266381) has the molecular formula C25H35ClO9 and a molecular weight of 515.00 g/mol. Its IUPAC name is methane;4-methoxy-3-(3-methoxypropoxy)benzoic acid;4-methoxy-3-(3-methoxypropoxy)benzoyl chloride.

Molecular Properties

Compound Namemethane;4-methoxy-3-(3-methoxypropoxy)benzoic acid;4-methoxy-3-(3-methoxypropoxy)benzoyl chloride
PubChem CID157266381
Molecular FormulaC25H35ClO9
Molecular Weight515.00 g/mol
Exact Mass514.20
IUPAC Namemethane;4-methoxy-3-(3-methoxypropoxy)benzoic acid;4-methoxy-3-(3-methoxypropoxy)benzoyl chloride
SMILESC.COCCCOc1cc(C(=O)Cl)ccc1OC.COCCCOc1cc(C(=O)O)ccc1OC
InChIInChI=1S/C12H15ClO4.C12H16O5.CH4/c2*1-15-6-3-7-17-11-8-9(12(13)14)4-5-10(11)16-2;/h4-5,8H,3,6-7H2,1-2H3;4-5,8H,3,6-7H2,1-2H3,(H,13,14);1H4
InChIKeyAYAUGIBQEPPJLY-UHFFFAOYSA-N
XLogP4.93
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.00
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methane;4-methoxy-3-(3-methoxypropoxy)benzoic acid;4-methoxy-3-(3-methoxypropoxy)benzoyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-butoxy-4-methoxybenzoyl chloride
CID 15733507
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
3-methoxy-4-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103408909
3-ethoxy-4-(4-methoxybutoxy)benzoic acid
CID 104647711
4-(3-methoxypropoxy)-3-methylbenzoic acid
CID 62703570
[4-methoxy-3-(3-methoxypropoxy)benzoyl]chloranium
CID 147794030
3-chloro-4-(4-methoxybutoxy)benzoic acid
CID 104646800
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
4-(3-methoxypropoxy)-3-(trifluoromethyl)benzoic acid
CID 55206438
methyl 4-methoxy-3-(2-methoxyethoxy)benzoate
CID 66876699
3-[2-(4-chlorophenoxy)ethoxy]-4-methoxybenzoic acid
CID 20988525
3,4-dimethoxybenzoic acid;methanol
CID 144580050

Frequently Asked Questions

What is the IUPAC name of methane;4-methoxy-3-(3-methoxypropoxy)benzoic acid;4-methoxy-3-(3-methoxypropoxy)benzoyl chloride?
The IUPAC name of methane;4-methoxy-3-(3-methoxypropoxy)benzoic acid;4-methoxy-3-(3-methoxypropoxy)benzoyl chloride (CID 157266381) is methane;4-methoxy-3-(3-methoxypropoxy)benzoic acid;4-methoxy-3-(3-methoxypropoxy)benzoyl chloride.
What is the SMILES notation for methane;4-methoxy-3-(3-methoxypropoxy)benzoic acid;4-methoxy-3-(3-methoxypropoxy)benzoyl chloride?
The canonical SMILES for methane;4-methoxy-3-(3-methoxypropoxy)benzoic acid;4-methoxy-3-(3-methoxypropoxy)benzoyl chloride is C.COCCCOc1cc(C(=O)Cl)ccc1OC.COCCCOc1cc(C(=O)O)ccc1OC.
What is the InChIKey of methane;4-methoxy-3-(3-methoxypropoxy)benzoic acid;4-methoxy-3-(3-methoxypropoxy)benzoyl chloride?
The InChIKey is AYAUGIBQEPPJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO4.C12H16O5.CH4/c2*1-15-6-3-7-17-11-8-9(12(13)14)4-5-10(11)16-2;/h4-5,8H,3,6-7H2,1-2H3;4-5,8H,3,6-7H2,1-2H3,(H,13,14);1H4.
What are the key properties of methane;4-methoxy-3-(3-methoxypropoxy)benzoic acid;4-methoxy-3-(3-methoxypropoxy)benzoyl chloride?
methane;4-methoxy-3-(3-methoxypropoxy)benzoic acid;4-methoxy-3-(3-methoxypropoxy)benzoyl chloride has a molecular weight of 515.00 g/mol, XLogP of 4.93, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-methoxy-3-(3-methoxypropoxy)benzoic acid;4-methoxy-3-(3-methoxypropoxy)benzoyl chloride is sourced from PubChem (CID 157266381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).