4-[4-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]iminobutyl prop-2-enoate

C29H31NO3 — CID 142724653

IUPAC4-[4-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]iminobutyl prop-2-enoate
SMILESC=CC(=O)OCCC/C=N/c1ccc(C#CC#Cc2ccc(OCCCCCC)cc2)cc1
InChIInChI=1S/C29H31NO3/c1-3-5-6-10-23-32-28-20-16-26(17-21-28)13-8-7-12-25-14-18-27(19-15-25)30-22-9-11-24-33-29(31)4-2/h4,14-22H,2-3,5-6,9-11,23-24H2,1H3/b30-22+
InChIKeyRBMMXVGQBLDHOI-JBASAIQMSA-N
MW441.57 g/mol
LogP6.26
Rot. Bonds12

About 4-[4-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]iminobutyl prop-2-enoate

4-[4-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]iminobutyl prop-2-enoate (PubChem CID 142724653) has the molecular formula C29H31NO3 and a molecular weight of 441.57 g/mol. Its IUPAC name is 4-[4-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]iminobutyl prop-2-enoate.

Molecular Properties

Compound Name4-[4-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]iminobutyl prop-2-enoate
PubChem CID142724653
Molecular FormulaC29H31NO3
Molecular Weight441.57 g/mol
Exact Mass441.23
IUPAC Name4-[4-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]iminobutyl prop-2-enoate
SMILESC=CC(=O)OCCC/C=N/c1ccc(C#CC#Cc2ccc(OCCCCCC)cc2)cc1
InChIInChI=1S/C29H31NO3/c1-3-5-6-10-23-32-28-20-16-26(17-21-28)13-8-7-12-25-14-18-27(19-15-25)30-22-9-11-24-33-29(31)4-2/h4,14-22H,2-3,5-6,9-11,23-24H2,1H3/b30-22+
InChIKeyRBMMXVGQBLDHOI-JBASAIQMSA-N
XLogP6.26
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[4-[4-[4-(pentylideneamino)phenyl]buta-1,3-diynyl]phenoxy]pentyl prop-2-enoate
CID 142724631
4-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]buta-1,3-diynyl]phenyl]iminobutyl prop-2-enoate
CID 142724626
5-[4-[4-[6-(4-prop-2-enoyloxybutylideneamino)naphthalen-2-yl]buta-1,3-diynyl]phenoxy]pentyl prop-2-enoate
CID 142724665
6-[4-[(4-decoxyphenyl)iminomethyl]phenoxy]hexyl prop-2-enoate
CID 102071844
6-[4-[(4-nonoxyphenyl)iminomethyl]phenoxy]hexyl prop-2-enoate
CID 102071842
10-[3-hydroxy-4-[(4-pentoxyphenyl)iminomethyl]phenoxy]decyl prop-2-enoate
CID 136865543
4-(4-prop-1-ynylphenoxy)butyl prop-2-enoate
CID 59700398
6-[4-[2-[4-(6-hydroxyhexoxy)phenyl]ethynyl]phenoxy]hexyl prop-2-enoate
CID 20730901
1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene
CID 15184823
(4-hexoxyphenyl) prop-2-enoate
CID 71357716
(4-hexadecoxyphenyl) prop-2-enoate
CID 141237346
azane;octyl prop-2-enoate
CID 175482602

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]iminobutyl prop-2-enoate?
The IUPAC name of 4-[4-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]iminobutyl prop-2-enoate (CID 142724653) is 4-[4-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]iminobutyl prop-2-enoate.
What is the SMILES notation for 4-[4-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]iminobutyl prop-2-enoate?
The canonical SMILES for 4-[4-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]iminobutyl prop-2-enoate is C=CC(=O)OCCC/C=N/c1ccc(C#CC#Cc2ccc(OCCCCCC)cc2)cc1.
What is the InChIKey of 4-[4-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]iminobutyl prop-2-enoate?
The InChIKey is RBMMXVGQBLDHOI-JBASAIQMSA-N. The full InChI is InChI=1S/C29H31NO3/c1-3-5-6-10-23-32-28-20-16-26(17-21-28)13-8-7-12-25-14-18-27(19-15-25)30-22-9-11-24-33-29(31)4-2/h4,14-22H,2-3,5-6,9-11,23-24H2,1H3/b30-22+.
What are the key properties of 4-[4-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]iminobutyl prop-2-enoate?
4-[4-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]iminobutyl prop-2-enoate has a molecular weight of 441.57 g/mol, XLogP of 6.26, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]iminobutyl prop-2-enoate is sourced from PubChem (CID 142724653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).