ethane;methyl 3-methoxy-2-[2-[(3-phenoxyphenoxy)methyl]phenyl]prop-2-enoate

C28H34O5 — CID 91362443

IUPACethane;methyl 3-methoxy-2-[2-[(3-phenoxyphenoxy)methyl]phenyl]prop-2-enoate
SMILESCC.CC.COC=C(C(=O)OC)c1ccccc1COc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C24H22O5.2C2H6/c1-26-17-23(24(25)27-2)22-14-7-6-9-18(22)16-28-20-12-8-13-21(15-20)29-19-10-4-3-5-11-19;2*1-2/h3-15,17H,16H2,1-2H3;2*1-2H3
InChIKeyIJGKFHTYUAYPQE-UHFFFAOYSA-N
MW450.58 g/mol
LogP7.27
Rot. Bonds8

About ethane;methyl 3-methoxy-2-[2-[(3-phenoxyphenoxy)methyl]phenyl]prop-2-enoate

ethane;methyl 3-methoxy-2-[2-[(3-phenoxyphenoxy)methyl]phenyl]prop-2-enoate (PubChem CID 91362443) has the molecular formula C28H34O5 and a molecular weight of 450.58 g/mol. Its IUPAC name is ethane;methyl 3-methoxy-2-[2-[(3-phenoxyphenoxy)methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethane;methyl 3-methoxy-2-[2-[(3-phenoxyphenoxy)methyl]phenyl]prop-2-enoate
PubChem CID91362443
Molecular FormulaC28H34O5
Molecular Weight450.58 g/mol
Exact Mass450.24
IUPAC Nameethane;methyl 3-methoxy-2-[2-[(3-phenoxyphenoxy)methyl]phenyl]prop-2-enoate
SMILESCC.CC.COC=C(C(=O)OC)c1ccccc1COc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C24H22O5.2C2H6/c1-26-17-23(24(25)27-2)22-14-7-6-9-18(22)16-28-20-12-8-13-21(15-20)29-19-10-4-3-5-11-19;2*1-2/h3-15,17H,16H2,1-2H3;2*1-2H3
InChIKeyIJGKFHTYUAYPQE-UHFFFAOYSA-N
XLogP7.27
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 57.27
H-Bond Donors ≤ 50
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'}

Analyze ethane;methyl 3-methoxy-2-[2-[(3-phenoxyphenoxy)methyl]phenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-methoxy-2-[2-[(3-methoxyphenoxy)methyl]phenyl]prop-2-enoate
CID 72740175
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
methyl (E)-3-methoxy-2-[2-[[3-(phenoxymethyl)phenoxy]methyl]phenyl]prop-2-enoate
CID 14857839
methyl (E)-2-[2-[[3-(hydroxymethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 70010332
methyl 2-[2-[[3-hydroxy-5-(2-phenoxyethoxy)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 67954519
methyl (E)-3-methoxy-2-[2-[[3-(prop-2-enylamino)phenoxy]methyl]phenyl]prop-2-enoate
CID 59532538
(E)-2-[2-[(3-hydroxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 70149297
(E)-3-methoxy-2-[2-[(3-propan-2-yloxyphenoxy)methyl]phenyl]prop-2-enoic acid
CID 150400512
methyl (Z)-2-[2-[[3-[(E)-ethoxyiminomethyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 88531224
methyl (Z)-3-methoxy-2-[2-[[3-[(E)-2-phenoxyethoxyiminomethyl]phenoxy]methyl]phenyl]prop-2-enoate
CID 88531221
2-[2-[[3-[(hydroxyamino)methyl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoic acid
CID 123619598

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-methoxy-2-[2-[(3-phenoxyphenoxy)methyl]phenyl]prop-2-enoate?
The IUPAC name of ethane;methyl 3-methoxy-2-[2-[(3-phenoxyphenoxy)methyl]phenyl]prop-2-enoate (CID 91362443) is ethane;methyl 3-methoxy-2-[2-[(3-phenoxyphenoxy)methyl]phenyl]prop-2-enoate.
What is the SMILES notation for ethane;methyl 3-methoxy-2-[2-[(3-phenoxyphenoxy)methyl]phenyl]prop-2-enoate?
The canonical SMILES for ethane;methyl 3-methoxy-2-[2-[(3-phenoxyphenoxy)methyl]phenyl]prop-2-enoate is CC.CC.COC=C(C(=O)OC)c1ccccc1COc1cccc(Oc2ccccc2)c1.
What is the InChIKey of ethane;methyl 3-methoxy-2-[2-[(3-phenoxyphenoxy)methyl]phenyl]prop-2-enoate?
The InChIKey is IJGKFHTYUAYPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O5.2C2H6/c1-26-17-23(24(25)27-2)22-14-7-6-9-18(22)16-28-20-12-8-13-21(15-20)29-19-10-4-3-5-11-19;2*1-2/h3-15,17H,16H2,1-2H3;2*1-2H3.
What are the key properties of ethane;methyl 3-methoxy-2-[2-[(3-phenoxyphenoxy)methyl]phenyl]prop-2-enoate?
ethane;methyl 3-methoxy-2-[2-[(3-phenoxyphenoxy)methyl]phenyl]prop-2-enoate has a molecular weight of 450.58 g/mol, XLogP of 7.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-methoxy-2-[2-[(3-phenoxyphenoxy)methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 91362443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).