2-[1-[3-butoxy-4-[2-(4-hydroxy-2-methoxyphenyl)ethoxy]phenyl]ethoxy]ethyl prop-2-enoate

C26H34O7 — CID 140552180

IUPAC2-[1-[3-butoxy-4-[2-(4-hydroxy-2-methoxyphenyl)ethoxy]phenyl]ethoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOC(C)c1ccc(OCCc2ccc(O)cc2OC)c(OCCCC)c1
InChIInChI=1S/C26H34O7/c1-5-7-13-31-25-17-21(19(3)30-15-16-33-26(28)6-2)9-11-23(25)32-14-12-20-8-10-22(27)18-24(20)29-4/h6,8-11,17-19,27H,2,5,7,12-16H2,1,3-4H3
InChIKeySWJHCGJHNNWOGP-UHFFFAOYSA-N
MW458.55 g/mol
LogP5.01
Rot. Bonds15

About 2-[1-[3-butoxy-4-[2-(4-hydroxy-2-methoxyphenyl)ethoxy]phenyl]ethoxy]ethyl prop-2-enoate

2-[1-[3-butoxy-4-[2-(4-hydroxy-2-methoxyphenyl)ethoxy]phenyl]ethoxy]ethyl prop-2-enoate (PubChem CID 140552180) has the molecular formula C26H34O7 and a molecular weight of 458.55 g/mol. Its IUPAC name is 2-[1-[3-butoxy-4-[2-(4-hydroxy-2-methoxyphenyl)ethoxy]phenyl]ethoxy]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[1-[3-butoxy-4-[2-(4-hydroxy-2-methoxyphenyl)ethoxy]phenyl]ethoxy]ethyl prop-2-enoate
PubChem CID140552180
Molecular FormulaC26H34O7
Molecular Weight458.55 g/mol
Exact Mass458.23
IUPAC Name2-[1-[3-butoxy-4-[2-(4-hydroxy-2-methoxyphenyl)ethoxy]phenyl]ethoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOC(C)c1ccc(OCCc2ccc(O)cc2OC)c(OCCCC)c1
InChIInChI=1S/C26H34O7/c1-5-7-13-31-25-17-21(19(3)30-15-16-33-26(28)6-2)9-11-23(25)32-14-12-20-8-10-22(27)18-24(20)29-4/h6,8-11,17-19,27H,2,5,7,12-16H2,1,3-4H3
InChIKeySWJHCGJHNNWOGP-UHFFFAOYSA-N
XLogP5.01
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.55
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[3-butoxy-4-[2-[3-fluoro-4-(2-methoxyethoxymethoxy)phenyl]ethoxy]phenyl]ethoxy]ethyl prop-2-enoate
CID 140552182
2-ethoxyethyl (Z)-3-[3-butoxy-4-[2-(4-hydroxy-2-methoxyphenyl)ethoxy]phenyl]prop-2-enoate
CID 68599710
4-[4-hydroxy-2-(4-prop-2-enoyloxybutoxy)phenoxy]butyl prop-2-enoate
CID 121338867
(1S)-1-(4-butoxy-3-methoxyphenyl)ethanol
CID 63364662
(2R)-2-amino-2-(4-butoxy-3-methoxyphenyl)acetic acid
CID 7139531
bis(4-butoxy-3-methoxyphenyl)methanol
CID 71114416
3-[3,6,11-tripentoxy-7,10-bis(3-prop-2-enoyloxypropoxy)triphenylen-2-yl]oxypropyl prop-2-enoate
CID 18931805
(2S)-2-amino-N-[1-(4-butoxy-3-methoxyphenyl)ethyl]propanamide
CID 119296501
2-(2-propylphenoxy)ethyl prop-2-enoate
CID 154077444
2-amino-2-(3-methoxy-4-pentoxyphenyl)acetic acid
CID 16641918
1-(4-methoxy-3-pentoxyphenyl)ethanol
CID 91655145
2-amino-N-[1-(4-butoxy-3-methoxyphenyl)ethyl]-3-methylpentanamide
CID 119736427

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-butoxy-4-[2-(4-hydroxy-2-methoxyphenyl)ethoxy]phenyl]ethoxy]ethyl prop-2-enoate?
The IUPAC name of 2-[1-[3-butoxy-4-[2-(4-hydroxy-2-methoxyphenyl)ethoxy]phenyl]ethoxy]ethyl prop-2-enoate (CID 140552180) is 2-[1-[3-butoxy-4-[2-(4-hydroxy-2-methoxyphenyl)ethoxy]phenyl]ethoxy]ethyl prop-2-enoate.
What is the SMILES notation for 2-[1-[3-butoxy-4-[2-(4-hydroxy-2-methoxyphenyl)ethoxy]phenyl]ethoxy]ethyl prop-2-enoate?
The canonical SMILES for 2-[1-[3-butoxy-4-[2-(4-hydroxy-2-methoxyphenyl)ethoxy]phenyl]ethoxy]ethyl prop-2-enoate is C=CC(=O)OCCOC(C)c1ccc(OCCc2ccc(O)cc2OC)c(OCCCC)c1.
What is the InChIKey of 2-[1-[3-butoxy-4-[2-(4-hydroxy-2-methoxyphenyl)ethoxy]phenyl]ethoxy]ethyl prop-2-enoate?
The InChIKey is SWJHCGJHNNWOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O7/c1-5-7-13-31-25-17-21(19(3)30-15-16-33-26(28)6-2)9-11-23(25)32-14-12-20-8-10-22(27)18-24(20)29-4/h6,8-11,17-19,27H,2,5,7,12-16H2,1,3-4H3.
What are the key properties of 2-[1-[3-butoxy-4-[2-(4-hydroxy-2-methoxyphenyl)ethoxy]phenyl]ethoxy]ethyl prop-2-enoate?
2-[1-[3-butoxy-4-[2-(4-hydroxy-2-methoxyphenyl)ethoxy]phenyl]ethoxy]ethyl prop-2-enoate has a molecular weight of 458.55 g/mol, XLogP of 5.01, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-butoxy-4-[2-(4-hydroxy-2-methoxyphenyl)ethoxy]phenyl]ethoxy]ethyl prop-2-enoate is sourced from PubChem (CID 140552180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).