4-methoxy-5-octoxy-2-(prop-2-enoylamino)benzoic acid

C19H27NO5 — CID 170331974

IUPAC4-methoxy-5-octoxy-2-(prop-2-enoylamino)benzoic acid
SMILESC=CC(=O)Nc1cc(OC)c(OCCCCCCCC)cc1C(=O)O
InChIInChI=1S/C19H27NO5/c1-4-6-7-8-9-10-11-25-17-12-14(19(22)23)15(13-16(17)24-3)20-18(21)5-2/h5,12-13H,2,4,6-11H2,1,3H3,(H,20,21)(H,22,23)
InChIKeyBUISNOVPFRLLEK-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.26
Rot. Bonds12

About 4-methoxy-5-octoxy-2-(prop-2-enoylamino)benzoic acid

4-methoxy-5-octoxy-2-(prop-2-enoylamino)benzoic acid (PubChem CID 170331974) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is 4-methoxy-5-octoxy-2-(prop-2-enoylamino)benzoic acid.

Molecular Properties

Compound Name4-methoxy-5-octoxy-2-(prop-2-enoylamino)benzoic acid
PubChem CID170331974
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Name4-methoxy-5-octoxy-2-(prop-2-enoylamino)benzoic acid
SMILESC=CC(=O)Nc1cc(OC)c(OCCCCCCCC)cc1C(=O)O
InChIInChI=1S/C19H27NO5/c1-4-6-7-8-9-10-11-25-17-12-14(19(22)23)15(13-16(17)24-3)20-18(21)5-2/h5,12-13H,2,4,6-11H2,1,3H3,(H,20,21)(H,22,23)
InChIKeyBUISNOVPFRLLEK-UHFFFAOYSA-N
XLogP4.26
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-methoxy-5-octoxy-2-(prop-2-enoylamino)benzoic acid 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

4-(5-bromopentoxy)-5-methoxy-2-(prop-2-enoxycarbonylamino)benzoic acid
CID 131977445
5-(cyclohexylmethoxy)-4-methoxy-2-(prop-2-enoylamino)benzoic acid
CID 170331971
2-amino-4-methoxy-5-pentoxybenzoic acid
CID 43380063
2-(heptylamino)-4,5-dimethoxybenzoic acid
CID 82096479
2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 67889825
N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide
CID 166406023
4-butoxy-2-iodo-5-methoxybenzoic acid
CID 70657830
2-(carbamoylamino)-5-methoxy-4-(4-methylpentoxy)benzoic acid
CID 167221886
2,5-dipentoxyterephthalic acid;dihydrochloride
CID 70289838
4,5-dimethoxy-2-(pent-4-enoylamino)benzoic acid
CID 62684146
4,5-dimethoxy-2-[(2-propoxyacetyl)amino]benzoic acid
CID 107937657
4-[5-(2-butoxy-4-carboxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 90433166

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-5-octoxy-2-(prop-2-enoylamino)benzoic acid?
The IUPAC name of 4-methoxy-5-octoxy-2-(prop-2-enoylamino)benzoic acid (CID 170331974) is 4-methoxy-5-octoxy-2-(prop-2-enoylamino)benzoic acid.
What is the SMILES notation for 4-methoxy-5-octoxy-2-(prop-2-enoylamino)benzoic acid?
The canonical SMILES for 4-methoxy-5-octoxy-2-(prop-2-enoylamino)benzoic acid is C=CC(=O)Nc1cc(OC)c(OCCCCCCCC)cc1C(=O)O.
What is the InChIKey of 4-methoxy-5-octoxy-2-(prop-2-enoylamino)benzoic acid?
The InChIKey is BUISNOVPFRLLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO5/c1-4-6-7-8-9-10-11-25-17-12-14(19(22)23)15(13-16(17)24-3)20-18(21)5-2/h5,12-13H,2,4,6-11H2,1,3H3,(H,20,21)(H,22,23).
What are the key properties of 4-methoxy-5-octoxy-2-(prop-2-enoylamino)benzoic acid?
4-methoxy-5-octoxy-2-(prop-2-enoylamino)benzoic acid has a molecular weight of 349.43 g/mol, XLogP of 4.26, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-5-octoxy-2-(prop-2-enoylamino)benzoic acid is sourced from PubChem (CID 170331974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).