3-[(E)-1-(methylamino)prop-1-enoxy]-4-phenylmethoxybenzoic acid

C18H19NO4 — CID 138583542

IUPAC3-[(E)-1-(methylamino)prop-1-enoxy]-4-phenylmethoxybenzoic acid
SMILESC/C=C(\NC)Oc1cc(C(=O)O)ccc1OCc1ccccc1
InChIInChI=1S/C18H19NO4/c1-3-17(19-2)23-16-11-14(18(20)21)9-10-15(16)22-12-13-7-5-4-6-8-13/h3-11,19H,12H2,1-2H3,(H,20,21)/b17-3+
InChIKeyAXSHNNTZKQTYLM-IJUHEHPCSA-N
MW313.35 g/mol
LogP3.42
Rot. Bonds7

About 3-[(E)-1-(methylamino)prop-1-enoxy]-4-phenylmethoxybenzoic acid

3-[(E)-1-(methylamino)prop-1-enoxy]-4-phenylmethoxybenzoic acid (PubChem CID 138583542) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 3-[(E)-1-(methylamino)prop-1-enoxy]-4-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name3-[(E)-1-(methylamino)prop-1-enoxy]-4-phenylmethoxybenzoic acid
PubChem CID138583542
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name3-[(E)-1-(methylamino)prop-1-enoxy]-4-phenylmethoxybenzoic acid
SMILESC/C=C(\NC)Oc1cc(C(=O)O)ccc1OCc1ccccc1
InChIInChI=1S/C18H19NO4/c1-3-17(19-2)23-16-11-14(18(20)21)9-10-15(16)22-12-13-7-5-4-6-8-13/h3-11,19H,12H2,1-2H3,(H,20,21)/b17-3+
InChIKeyAXSHNNTZKQTYLM-IJUHEHPCSA-N
XLogP3.42
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
3-(hydroxymethyl)-4-phenylmethoxybenzoic acid
CID 90442233
3-chloro-4-phenylmethoxybenzoic acid;hydrochloride
CID 67898851
4-methoxy-N-methyl-3-phenylmethoxybenzamide
CID 138553454
4-(methanesulfonamido)-3-phenylmethoxybenzoic acid
CID 166479657
3-(2-phenylethenyl)-4-phenylmethoxybenzoic acid
CID 57066930
methyl 3-[3,4-bis(phenylmethoxy)phenyl]-3-oxopropanoate
CID 142350282
4-anilino-3-phenylmethoxybenzoic acid
CID 123431173
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoic acid
CID 54328163
dimethyl (2R,3S)-2,3-bis(3-methoxy-4-phenylmethoxybenzoyl)butanedioate
CID 11050415
3-[(2-methoxyphenoxy)methyl]benzoic acid
CID 890775
N,N-dimethylmethanamine;methyl 3-methoxy-4-phenylmethoxybenzoate
CID 145103744

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-1-(methylamino)prop-1-enoxy]-4-phenylmethoxybenzoic acid?
The IUPAC name of 3-[(E)-1-(methylamino)prop-1-enoxy]-4-phenylmethoxybenzoic acid (CID 138583542) is 3-[(E)-1-(methylamino)prop-1-enoxy]-4-phenylmethoxybenzoic acid.
What is the SMILES notation for 3-[(E)-1-(methylamino)prop-1-enoxy]-4-phenylmethoxybenzoic acid?
The canonical SMILES for 3-[(E)-1-(methylamino)prop-1-enoxy]-4-phenylmethoxybenzoic acid is C/C=C(\NC)Oc1cc(C(=O)O)ccc1OCc1ccccc1.
What is the InChIKey of 3-[(E)-1-(methylamino)prop-1-enoxy]-4-phenylmethoxybenzoic acid?
The InChIKey is AXSHNNTZKQTYLM-IJUHEHPCSA-N. The full InChI is InChI=1S/C18H19NO4/c1-3-17(19-2)23-16-11-14(18(20)21)9-10-15(16)22-12-13-7-5-4-6-8-13/h3-11,19H,12H2,1-2H3,(H,20,21)/b17-3+.
What are the key properties of 3-[(E)-1-(methylamino)prop-1-enoxy]-4-phenylmethoxybenzoic acid?
3-[(E)-1-(methylamino)prop-1-enoxy]-4-phenylmethoxybenzoic acid has a molecular weight of 313.35 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-1-(methylamino)prop-1-enoxy]-4-phenylmethoxybenzoic acid is sourced from PubChem (CID 138583542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).