2-[2-[C-(cyclopropylmethoxy)-N-(3-pyridin-2-ylpropoxy)carbonimidoyl]phenyl]-3-methoxyprop-2-enoic acid

C23H26N2O5 — CID 173285524

IUPAC2-[2-[C-(cyclopropylmethoxy)-N-(3-pyridin-2-ylpropoxy)carbonimidoyl]phenyl]-3-methoxyprop-2-enoic acid
SMILESCOC=C(C(=O)O)c1ccccc1C(=NOCCCc1ccccn1)OCC1CC1
InChIInChI=1S/C23H26N2O5/c1-28-16-21(23(26)27)19-9-2-3-10-20(19)22(29-15-17-11-12-17)25-30-14-6-8-18-7-4-5-13-24-18/h2-5,7,9-10,13,16-17H,6,8,11-12,14-15H2,1H3,(H,26,27)
InChIKeyDASBHIUIGZWYKM-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.89
Rot. Bonds11

About 2-[2-[C-(cyclopropylmethoxy)-N-(3-pyridin-2-ylpropoxy)carbonimidoyl]phenyl]-3-methoxyprop-2-enoic acid

2-[2-[C-(cyclopropylmethoxy)-N-(3-pyridin-2-ylpropoxy)carbonimidoyl]phenyl]-3-methoxyprop-2-enoic acid (PubChem CID 173285524) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-[2-[C-(cyclopropylmethoxy)-N-(3-pyridin-2-ylpropoxy)carbonimidoyl]phenyl]-3-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name2-[2-[C-(cyclopropylmethoxy)-N-(3-pyridin-2-ylpropoxy)carbonimidoyl]phenyl]-3-methoxyprop-2-enoic acid
PubChem CID173285524
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name2-[2-[C-(cyclopropylmethoxy)-N-(3-pyridin-2-ylpropoxy)carbonimidoyl]phenyl]-3-methoxyprop-2-enoic acid
SMILESCOC=C(C(=O)O)c1ccccc1C(=NOCCCc1ccccn1)OCC1CC1
InChIInChI=1S/C23H26N2O5/c1-28-16-21(23(26)27)19-9-2-3-10-20(19)22(29-15-17-11-12-17)25-30-14-6-8-18-7-4-5-13-24-18/h2-5,7,9-10,13,16-17H,6,8,11-12,14-15H2,1H3,(H,26,27)
InChIKeyDASBHIUIGZWYKM-UHFFFAOYSA-N
XLogP3.89
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[C-(cyclopropylmethoxy)-N-(1-pyridin-2-ylpropoxy)carbonimidoyl]phenyl]-3-methoxyprop-2-enoic acid
CID 57300838
3-pyridin-2-ylpropyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate
CID 11161308
3-pyridin-2-ylpropyl benzoate
CID 13206388
4-(3-pyridin-2-ylpropyl)cyclohexane-1-carboxylic acid
CID 69023524
bis(3-pyridin-2-ylpropyl) benzene-1,4-dicarboxylate
CID 71416852
5-methoxycarbonyl-4-oxo-1-(2-pyridin-2-ylethyl)pyridine-3-carboxylic acid
CID 75464774
ethyl 12-pyridin-2-yldodecanoate
CID 3298183
3-chloro-2-(2-pyridin-2-ylethoxy)pyridine-4-carboxylic acid
CID 107063375
(E)-3-methoxy-2-[2-[C-methyl-N-(6-phenylpyrimidin-4-yl)oxycarbonimidoyl]phenyl]prop-2-enoic acid
CID 151117860
2-(3-pyridin-2-ylpropyl)benzamide
CID 173328031
1-O-methyl 2-O-(pyridin-2-ylmethyl) benzene-1,2-dicarboxylate
CID 56504965
2-[2-(acetylsulfanylmethyl)phenyl]-3-methoxyprop-2-enoic acid
CID 173376695

Frequently Asked Questions

What is the IUPAC name of 2-[2-[C-(cyclopropylmethoxy)-N-(3-pyridin-2-ylpropoxy)carbonimidoyl]phenyl]-3-methoxyprop-2-enoic acid?
The IUPAC name of 2-[2-[C-(cyclopropylmethoxy)-N-(3-pyridin-2-ylpropoxy)carbonimidoyl]phenyl]-3-methoxyprop-2-enoic acid (CID 173285524) is 2-[2-[C-(cyclopropylmethoxy)-N-(3-pyridin-2-ylpropoxy)carbonimidoyl]phenyl]-3-methoxyprop-2-enoic acid.
What is the SMILES notation for 2-[2-[C-(cyclopropylmethoxy)-N-(3-pyridin-2-ylpropoxy)carbonimidoyl]phenyl]-3-methoxyprop-2-enoic acid?
The canonical SMILES for 2-[2-[C-(cyclopropylmethoxy)-N-(3-pyridin-2-ylpropoxy)carbonimidoyl]phenyl]-3-methoxyprop-2-enoic acid is COC=C(C(=O)O)c1ccccc1C(=NOCCCc1ccccn1)OCC1CC1.
What is the InChIKey of 2-[2-[C-(cyclopropylmethoxy)-N-(3-pyridin-2-ylpropoxy)carbonimidoyl]phenyl]-3-methoxyprop-2-enoic acid?
The InChIKey is DASBHIUIGZWYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-28-16-21(23(26)27)19-9-2-3-10-20(19)22(29-15-17-11-12-17)25-30-14-6-8-18-7-4-5-13-24-18/h2-5,7,9-10,13,16-17H,6,8,11-12,14-15H2,1H3,(H,26,27).
What are the key properties of 2-[2-[C-(cyclopropylmethoxy)-N-(3-pyridin-2-ylpropoxy)carbonimidoyl]phenyl]-3-methoxyprop-2-enoic acid?
2-[2-[C-(cyclopropylmethoxy)-N-(3-pyridin-2-ylpropoxy)carbonimidoyl]phenyl]-3-methoxyprop-2-enoic acid has a molecular weight of 410.47 g/mol, XLogP of 3.89, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[C-(cyclopropylmethoxy)-N-(3-pyridin-2-ylpropoxy)carbonimidoyl]phenyl]-3-methoxyprop-2-enoic acid is sourced from PubChem (CID 173285524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).