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

C18H23NO5 — CID 170331971

IUPAC5-(cyclohexylmethoxy)-4-methoxy-2-(prop-2-enoylamino)benzoic acid
SMILESC=CC(=O)Nc1cc(OC)c(OCC2CCCCC2)cc1C(=O)O
InChIInChI=1S/C18H23NO5/c1-3-17(20)19-14-10-15(23-2)16(9-13(14)18(21)22)24-11-12-7-5-4-6-8-12/h3,9-10,12H,1,4-8,11H2,2H3,(H,19,20)(H,21,22)
InChIKeyDHVMSWOPWKLGFN-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.48
Rot. Bonds7

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

5-(cyclohexylmethoxy)-4-methoxy-2-(prop-2-enoylamino)benzoic acid (PubChem CID 170331971) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is 5-(cyclohexylmethoxy)-4-methoxy-2-(prop-2-enoylamino)benzoic acid.

Molecular Properties

Compound Name5-(cyclohexylmethoxy)-4-methoxy-2-(prop-2-enoylamino)benzoic acid
PubChem CID170331971
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name5-(cyclohexylmethoxy)-4-methoxy-2-(prop-2-enoylamino)benzoic acid
SMILESC=CC(=O)Nc1cc(OC)c(OCC2CCCCC2)cc1C(=O)O
InChIInChI=1S/C18H23NO5/c1-3-17(20)19-14-10-15(23-2)16(9-13(14)18(21)22)24-11-12-7-5-4-6-8-12/h3,9-10,12H,1,4-8,11H2,2H3,(H,19,20)(H,21,22)
InChIKeyDHVMSWOPWKLGFN-UHFFFAOYSA-N
XLogP3.48
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-5-octoxy-2-(prop-2-enoylamino)benzoic acid
CID 170331974
2-amino-4-(cyclopropylmethoxy)-5-methoxybenzoic acid
CID 84798459
N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide
CID 166406023
4,5-dimethoxy-2-(pent-4-enoylamino)benzoic acid
CID 62684146
5-chloro-2-(cyclohexylmethoxy)-3-methoxybenzoic acid
CID 104665725
N-(4-chloro-2,5-dimethoxyphenyl)prop-2-enamide
CID 43616303
4-(5-bromopentoxy)-5-methoxy-2-(prop-2-enoxycarbonylamino)benzoic acid
CID 131977445
4,5-dimethoxy-2-(propan-2-ylcarbamoylamino)benzoic acid
CID 28737773
4-chloro-2-(cyclohexylmethoxy)benzoic acid
CID 61379401
2-(4-aminobutanoylamino)-4,5-dimethoxybenzoic acid
CID 61157131
5-chloro-2-(cyclobutylmethoxy)-3-methoxybenzoic acid
CID 113438811
4,5-dimethoxy-2-[(3,4,5-triethoxybenzoyl)amino]benzoic acid
CID 16774874

Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexylmethoxy)-4-methoxy-2-(prop-2-enoylamino)benzoic acid?
The IUPAC name of 5-(cyclohexylmethoxy)-4-methoxy-2-(prop-2-enoylamino)benzoic acid (CID 170331971) is 5-(cyclohexylmethoxy)-4-methoxy-2-(prop-2-enoylamino)benzoic acid.
What is the SMILES notation for 5-(cyclohexylmethoxy)-4-methoxy-2-(prop-2-enoylamino)benzoic acid?
The canonical SMILES for 5-(cyclohexylmethoxy)-4-methoxy-2-(prop-2-enoylamino)benzoic acid is C=CC(=O)Nc1cc(OC)c(OCC2CCCCC2)cc1C(=O)O.
What is the InChIKey of 5-(cyclohexylmethoxy)-4-methoxy-2-(prop-2-enoylamino)benzoic acid?
The InChIKey is DHVMSWOPWKLGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c1-3-17(20)19-14-10-15(23-2)16(9-13(14)18(21)22)24-11-12-7-5-4-6-8-12/h3,9-10,12H,1,4-8,11H2,2H3,(H,19,20)(H,21,22).
What are the key properties of 5-(cyclohexylmethoxy)-4-methoxy-2-(prop-2-enoylamino)benzoic acid?
5-(cyclohexylmethoxy)-4-methoxy-2-(prop-2-enoylamino)benzoic acid has a molecular weight of 333.38 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexylmethoxy)-4-methoxy-2-(prop-2-enoylamino)benzoic acid is sourced from PubChem (CID 170331971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).