2-[2-[[3-[(hydroxyamino)methyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid

C18H19NO5 — CID 123619598

IUPAC2-[2-[[3-[(hydroxyamino)methyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid
SMILESCOC=C(C(=O)O)c1ccccc1COc1cccc(CNO)c1
InChIInChI=1S/C18H19NO5/c1-23-12-17(18(20)21)16-8-3-2-6-14(16)11-24-15-7-4-5-13(9-15)10-19-22/h2-9,12,19,22H,10-11H2,1H3,(H,20,21)
InChIKeyFEIDRXREEKNAHT-UHFFFAOYSA-N
MW329.35 g/mol
LogP2.82
Rot. Bonds8

About 2-[2-[[3-[(hydroxyamino)methyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid

2-[2-[[3-[(hydroxyamino)methyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid (PubChem CID 123619598) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is 2-[2-[[3-[(hydroxyamino)methyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name2-[2-[[3-[(hydroxyamino)methyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid
PubChem CID123619598
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name2-[2-[[3-[(hydroxyamino)methyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid
SMILESCOC=C(C(=O)O)c1ccccc1COc1cccc(CNO)c1
InChIInChI=1S/C18H19NO5/c1-23-12-17(18(20)21)16-8-3-2-6-14(16)11-24-15-7-4-5-13(9-15)10-19-22/h2-9,12,19,22H,10-11H2,1H3,(H,20,21)
InChIKeyFEIDRXREEKNAHT-UHFFFAOYSA-N
XLogP2.82
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-methoxy-2-[2-[[3-(phenoxymethyl)phenoxy]methyl]phenyl]prop-2-enoate
CID 14857839
(E)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 70149297
methyl (E)-2-[2-[[3-(hydroxymethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 70010332
(E)-3-methoxy-2-[2-[(3-propan-2-yloxyphenoxy)methyl]phenyl]prop-2-enoic acid
CID 150400512
methyl 3-methoxy-2-[2-[(3-methoxyphenoxy)methyl]phenyl]prop-2-enoate
CID 72740175
(E)-3-methoxy-2-[2-[[3-(2-phenylcyclopropyl)phenoxy]methyl]phenyl]prop-2-enoic acid
CID 70271488
methyl (Z)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 14857815
methyl (E)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 10925060
ethane;methyl 3-methoxy-2-[2-[(3-phenoxyphenoxy)methyl]phenyl]prop-2-enoate
CID 91362443
2-[2-[[3-(ethoxyiminomethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 123928210
methyl 2-[2-[[3-hydroxy-5-(2-phenoxyethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 67954519
2-[3-[(2-methoxycarbonylphenyl)methoxy]phenyl]acetic acid
CID 68872970

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[(hydroxyamino)methyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid?
The IUPAC name of 2-[2-[[3-[(hydroxyamino)methyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid (CID 123619598) is 2-[2-[[3-[(hydroxyamino)methyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid.
What is the SMILES notation for 2-[2-[[3-[(hydroxyamino)methyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid?
The canonical SMILES for 2-[2-[[3-[(hydroxyamino)methyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid is COC=C(C(=O)O)c1ccccc1COc1cccc(CNO)c1.
What is the InChIKey of 2-[2-[[3-[(hydroxyamino)methyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid?
The InChIKey is FEIDRXREEKNAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-23-12-17(18(20)21)16-8-3-2-6-14(16)11-24-15-7-4-5-13(9-15)10-19-22/h2-9,12,19,22H,10-11H2,1H3,(H,20,21).
What are the key properties of 2-[2-[[3-[(hydroxyamino)methyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid?
2-[2-[[3-[(hydroxyamino)methyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid has a molecular weight of 329.35 g/mol, XLogP of 2.82, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[(hydroxyamino)methyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid is sourced from PubChem (CID 123619598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).