chloromethane;2-[3,5-dimethoxy-4-[[methyl(prop-2-enoxy)amino]methyl]phenoxy]acetic acid;2-[3,5-dimethoxy-4-[(prop-2-enoxyamino)methyl]phenoxy]acetic acid;2-(4-formyl-3,5-dimethoxyphenoxy)acetic acid;methanamine

C42H60ClN3O18 — CID 158283512

IUPACchloromethane;2-[3,5-dimethoxy-4-[[methyl(prop-2-enoxy)amino]methyl]phenoxy]acetic acid;2-[3,5-dimethoxy-4-[(prop-2-enoxyamino)methyl]phenoxy]acetic acid;2-(4-formyl-3,5-dimethoxyphenoxy)acetic acid;methanamine
SMILESC=CCON(C)Cc1c(OC)cc(OCC(=O)O)cc1OC.C=CCONCc1c(OC)cc(OCC(=O)O)cc1OC.CCl.CN.COc1cc(OCC(=O)O)cc(OC)c1C=O
InChIInChI=1S/C15H21NO6.C14H19NO6.C11H12O6.CH3Cl.CH5N/c1-5-6-22-16(2)9-12-13(19-3)7-11(8-14(12)20-4)21-10-15(17)18;1-4-5-21-15-8-11-12(18-2)6-10(7-13(11)19-3)20-9-14(16)17;1-15-9-3-7(17-6-11(13)14)4-10(16-2)8(9)5-12;2*1-2/h5,7-8H,1,6,9-10H2,2-4H3,(H,17,18);4,6-7,15H,1,5,8-9H2,2-3H3,(H,16,17);3-5H,6H2,1-2H3,(H,13,14);1H3;2H2,1H3
InChIKeyGKMJIMIBGDMSHI-UHFFFAOYSA-N
MW930.40 g/mol
LogP4.50
Rot. Bonds26

About chloromethane;2-[3,5-dimethoxy-4-[[methyl(prop-2-enoxy)amino]methyl]phenoxy]acetic acid;2-[3,5-dimethoxy-4-[(prop-2-enoxyamino)methyl]phenoxy]acetic acid;2-(4-formyl-3,5-dimethoxyphenoxy)acetic acid;methanamine

chloromethane;2-[3,5-dimethoxy-4-[[methyl(prop-2-enoxy)amino]methyl]phenoxy]acetic acid;2-[3,5-dimethoxy-4-[(prop-2-enoxyamino)methyl]phenoxy]acetic acid;2-(4-formyl-3,5-dimethoxyphenoxy)acetic acid;methanamine (PubChem CID 158283512) has the molecular formula C42H60ClN3O18 and a molecular weight of 930.40 g/mol. Its IUPAC name is chloromethane;2-[3,5-dimethoxy-4-[[methyl(prop-2-enoxy)amino]methyl]phenoxy]acetic acid;2-[3,5-dimethoxy-4-[(prop-2-enoxyamino)methyl]phenoxy]acetic acid;2-(4-formyl-3,5-dimethoxyphenoxy)acetic acid;methanamine.

Molecular Properties

Compound Namechloromethane;2-[3,5-dimethoxy-4-[[methyl(prop-2-enoxy)amino]methyl]phenoxy]acetic acid;2-[3,5-dimethoxy-4-[(prop-2-enoxyamino)methyl]phenoxy]acetic acid;2-(4-formyl-3,5-dimethoxyphenoxy)acetic acid;methanamine
PubChem CID158283512
Molecular FormulaC42H60ClN3O18
Molecular Weight930.40 g/mol
Exact Mass929.36
IUPAC Namechloromethane;2-[3,5-dimethoxy-4-[[methyl(prop-2-enoxy)amino]methyl]phenoxy]acetic acid;2-[3,5-dimethoxy-4-[(prop-2-enoxyamino)methyl]phenoxy]acetic acid;2-(4-formyl-3,5-dimethoxyphenoxy)acetic acid;methanamine
SMILESC=CCON(C)Cc1c(OC)cc(OCC(=O)O)cc1OC.C=CCONCc1c(OC)cc(OCC(=O)O)cc1OC.CCl.CN.COc1cc(OCC(=O)O)cc(OC)c1C=O
InChIInChI=1S/C15H21NO6.C14H19NO6.C11H12O6.CH3Cl.CH5N/c1-5-6-22-16(2)9-12-13(19-3)7-11(8-14(12)20-4)21-10-15(17)18;1-4-5-21-15-8-11-12(18-2)6-10(7-13(11)19-3)20-9-14(16)17;1-15-9-3-7(17-6-11(13)14)4-10(16-2)8(9)5-12;2*1-2/h5,7-8H,1,6,9-10H2,2-4H3,(H,17,18);4,6-7,15H,1,5,8-9H2,2-3H3,(H,16,17);3-5H,6H2,1-2H3,(H,13,14);1H3;2H2,1H3
InChIKeyGKMJIMIBGDMSHI-UHFFFAOYSA-N
XLogP4.50
TPSA271.79 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.40
LogP ≤ 54.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze chloromethane;2-[3,5-dimethoxy-4-[[methyl(prop-2-enoxy)amino]methyl]phenoxy]acetic acid;2-[3,5-dimethoxy-4-[(prop-2-enoxyamino)methyl]phenoxy]acetic acid;2-(4-formyl-3,5-dimethoxyphenoxy)acetic acid;methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of chloromethane;2-[3,5-dimethoxy-4-[[methyl(prop-2-enoxy)amino]methyl]phenoxy]acetic acid;2-[3,5-dimethoxy-4-[(prop-2-enoxyamino)methyl]phenoxy]acetic acid;2-(4-formyl-3,5-dimethoxyphenoxy)acetic acid;methanamine?
The IUPAC name of chloromethane;2-[3,5-dimethoxy-4-[[methyl(prop-2-enoxy)amino]methyl]phenoxy]acetic acid;2-[3,5-dimethoxy-4-[(prop-2-enoxyamino)methyl]phenoxy]acetic acid;2-(4-formyl-3,5-dimethoxyphenoxy)acetic acid;methanamine (CID 158283512) is chloromethane;2-[3,5-dimethoxy-4-[[methyl(prop-2-enoxy)amino]methyl]phenoxy]acetic acid;2-[3,5-dimethoxy-4-[(prop-2-enoxyamino)methyl]phenoxy]acetic acid;2-(4-formyl-3,5-dimethoxyphenoxy)acetic acid;methanamine.
What is the SMILES notation for chloromethane;2-[3,5-dimethoxy-4-[[methyl(prop-2-enoxy)amino]methyl]phenoxy]acetic acid;2-[3,5-dimethoxy-4-[(prop-2-enoxyamino)methyl]phenoxy]acetic acid;2-(4-formyl-3,5-dimethoxyphenoxy)acetic acid;methanamine?
The canonical SMILES for chloromethane;2-[3,5-dimethoxy-4-[[methyl(prop-2-enoxy)amino]methyl]phenoxy]acetic acid;2-[3,5-dimethoxy-4-[(prop-2-enoxyamino)methyl]phenoxy]acetic acid;2-(4-formyl-3,5-dimethoxyphenoxy)acetic acid;methanamine is C=CCON(C)Cc1c(OC)cc(OCC(=O)O)cc1OC.C=CCONCc1c(OC)cc(OCC(=O)O)cc1OC.CCl.CN.COc1cc(OCC(=O)O)cc(OC)c1C=O.
What is the InChIKey of chloromethane;2-[3,5-dimethoxy-4-[[methyl(prop-2-enoxy)amino]methyl]phenoxy]acetic acid;2-[3,5-dimethoxy-4-[(prop-2-enoxyamino)methyl]phenoxy]acetic acid;2-(4-formyl-3,5-dimethoxyphenoxy)acetic acid;methanamine?
The InChIKey is GKMJIMIBGDMSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO6.C14H19NO6.C11H12O6.CH3Cl.CH5N/c1-5-6-22-16(2)9-12-13(19-3)7-11(8-14(12)20-4)21-10-15(17)18;1-4-5-21-15-8-11-12(18-2)6-10(7-13(11)19-3)20-9-14(16)17;1-15-9-3-7(17-6-11(13)14)4-10(16-2)8(9)5-12;2*1-2/h5,7-8H,1,6,9-10H2,2-4H3,(H,17,18);4,6-7,15H,1,5,8-9H2,2-3H3,(H,16,17);3-5H,6H2,1-2H3,(H,13,14);1H3;2H2,1H3.
What are the key properties of chloromethane;2-[3,5-dimethoxy-4-[[methyl(prop-2-enoxy)amino]methyl]phenoxy]acetic acid;2-[3,5-dimethoxy-4-[(prop-2-enoxyamino)methyl]phenoxy]acetic acid;2-(4-formyl-3,5-dimethoxyphenoxy)acetic acid;methanamine?
chloromethane;2-[3,5-dimethoxy-4-[[methyl(prop-2-enoxy)amino]methyl]phenoxy]acetic acid;2-[3,5-dimethoxy-4-[(prop-2-enoxyamino)methyl]phenoxy]acetic acid;2-(4-formyl-3,5-dimethoxyphenoxy)acetic acid;methanamine has a molecular weight of 930.40 g/mol, XLogP of 4.50, 26 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;2-[3,5-dimethoxy-4-[[methyl(prop-2-enoxy)amino]methyl]phenoxy]acetic acid;2-[3,5-dimethoxy-4-[(prop-2-enoxyamino)methyl]phenoxy]acetic acid;2-(4-formyl-3,5-dimethoxyphenoxy)acetic acid;methanamine is sourced from PubChem (CID 158283512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).