methyl 2-[(3-bromo-5-methoxy-4-propoxyphenyl)-hydroxymethyl]prop-2-enoate

C15H19BrO5 — CID 43100448

IUPACmethyl 2-[(3-bromo-5-methoxy-4-propoxyphenyl)-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(O)c1cc(Br)c(OCCC)c(OC)c1
InChIInChI=1S/C15H19BrO5/c1-5-6-21-14-11(16)7-10(8-12(14)19-3)13(17)9(2)15(18)20-4/h7-8,13,17H,2,5-6H2,1,3-4H3
InChIKeyMIKHLNIZKSFFOU-UHFFFAOYSA-N
MW359.22 g/mol
LogP3.01
Rot. Bonds7

About methyl 2-[(3-bromo-5-methoxy-4-propoxyphenyl)-hydroxymethyl]prop-2-enoate

methyl 2-[(3-bromo-5-methoxy-4-propoxyphenyl)-hydroxymethyl]prop-2-enoate (PubChem CID 43100448) has the molecular formula C15H19BrO5 and a molecular weight of 359.22 g/mol. Its IUPAC name is methyl 2-[(3-bromo-5-methoxy-4-propoxyphenyl)-hydroxymethyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(3-bromo-5-methoxy-4-propoxyphenyl)-hydroxymethyl]prop-2-enoate
PubChem CID43100448
Molecular FormulaC15H19BrO5
Molecular Weight359.22 g/mol
Exact Mass358.04
IUPAC Namemethyl 2-[(3-bromo-5-methoxy-4-propoxyphenyl)-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(O)c1cc(Br)c(OCCC)c(OC)c1
InChIInChI=1S/C15H19BrO5/c1-5-6-21-14-11(16)7-10(8-12(14)19-3)13(17)9(2)15(18)20-4/h7-8,13,17H,2,5-6H2,1,3-4H3
InChIKeyMIKHLNIZKSFFOU-UHFFFAOYSA-N
XLogP3.01
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N,5-dimethoxy-4-propoxybenzamide
CID 51279320
3-bromo-5-methoxy-4-propoxybenzoic acid
CID 2414285
3-bromo-5-methoxy-N-(2-methylbutan-2-yl)-4-propoxybenzamide
CID 42989597
(2R)-2-amino-2-(3-bromo-4-hexoxy-5-methoxyphenyl)acetic acid
CID 7139611
3-bromo-N-butyl-5-methoxy-4-propoxybenzamide
CID 18106222
N-(1-amino-2-methylpropan-2-yl)-3-bromo-5-methoxy-4-propoxybenzamide
CID 119522830
(2R)-2-(3-bromo-4,5-dimethoxyphenyl)-2-hydroxyacetic acid
CID 66728449
3-bromo-5-methoxy-N-phenyl-4-propoxybenzamide
CID 3931758
3-bromo-N-(4-bromophenyl)-5-methoxy-4-propoxybenzamide
CID 5213088
methyl (Z)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyanoprop-2-enoate
CID 2688356
1-bromo-3-methoxy-5-methyl-2-propoxybenzene
CID 19887974
(2R)-2-amino-2-(3-bromo-4-ethoxy-5-methoxyphenyl)acetic acid
CID 7139595

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-bromo-5-methoxy-4-propoxyphenyl)-hydroxymethyl]prop-2-enoate?
The IUPAC name of methyl 2-[(3-bromo-5-methoxy-4-propoxyphenyl)-hydroxymethyl]prop-2-enoate (CID 43100448) is methyl 2-[(3-bromo-5-methoxy-4-propoxyphenyl)-hydroxymethyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(3-bromo-5-methoxy-4-propoxyphenyl)-hydroxymethyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(3-bromo-5-methoxy-4-propoxyphenyl)-hydroxymethyl]prop-2-enoate is C=C(C(=O)OC)C(O)c1cc(Br)c(OCCC)c(OC)c1.
What is the InChIKey of methyl 2-[(3-bromo-5-methoxy-4-propoxyphenyl)-hydroxymethyl]prop-2-enoate?
The InChIKey is MIKHLNIZKSFFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO5/c1-5-6-21-14-11(16)7-10(8-12(14)19-3)13(17)9(2)15(18)20-4/h7-8,13,17H,2,5-6H2,1,3-4H3.
What are the key properties of methyl 2-[(3-bromo-5-methoxy-4-propoxyphenyl)-hydroxymethyl]prop-2-enoate?
methyl 2-[(3-bromo-5-methoxy-4-propoxyphenyl)-hydroxymethyl]prop-2-enoate has a molecular weight of 359.22 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-bromo-5-methoxy-4-propoxyphenyl)-hydroxymethyl]prop-2-enoate is sourced from PubChem (CID 43100448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).