anthracen-1-ylmethyl (E)-but-2-enoate

C19H16O2 — CID 87301077

IUPACanthracen-1-ylmethyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCc1cccc2cc3ccccc3cc12
InChIInChI=1S/C19H16O2/c1-2-6-19(20)21-13-17-10-5-9-16-11-14-7-3-4-8-15(14)12-18(16)17/h2-12H,13H2,1H3/b6-2+
InChIKeyGJDNMPQLKUCYQS-QHHAFSJGSA-N
MW276.34 g/mol
LogP4.61
Rot. Bonds3

About anthracen-1-ylmethyl (E)-but-2-enoate

anthracen-1-ylmethyl (E)-but-2-enoate (PubChem CID 87301077) has the molecular formula C19H16O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is anthracen-1-ylmethyl (E)-but-2-enoate.

Molecular Properties

Compound Nameanthracen-1-ylmethyl (E)-but-2-enoate
PubChem CID87301077
Molecular FormulaC19H16O2
Molecular Weight276.34 g/mol
Exact Mass276.12
IUPAC Nameanthracen-1-ylmethyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OCc1cccc2cc3ccccc3cc12
InChIInChI=1S/C19H16O2/c1-2-6-19(20)21-13-17-10-5-9-16-11-14-7-3-4-8-15(14)12-18(16)17/h2-12H,13H2,1H3/b6-2+
InChIKeyGJDNMPQLKUCYQS-QHHAFSJGSA-N
XLogP4.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

benzyl (E)-but-2-enoate
CID 5356259
O-(anthracen-1-ylmethyl)hydroxylamine
CID 14420766
(3-methoxyphenyl)methyl but-2-enoate
CID 75850831
anthracen-1-ylmethyl piperidine-1-carboxylate
CID 160775391
anthracen-1-ylmethyl formate
CID 54364674
pyren-1-ylmethyl hexa-2,4-dienoate
CID 71422707
2-tetracen-1-ylacetamide
CID 139927285
1-ethylanthracene;formic acid
CID 175485335
naphthalen-1-ylmethyl 3-(5-methylfuran-2-yl)prop-2-enoate
CID 4539198
1-(phenoxymethyl)anthracene
CID 18517350
naphthalen-1-ylmethyl propanoate
CID 13262702
methoxymethyl 2-(anthracen-1-ylmethylsulfanyl)acetate
CID 88949601

Frequently Asked Questions

What is the IUPAC name of anthracen-1-ylmethyl (E)-but-2-enoate?
The IUPAC name of anthracen-1-ylmethyl (E)-but-2-enoate (CID 87301077) is anthracen-1-ylmethyl (E)-but-2-enoate.
What is the SMILES notation for anthracen-1-ylmethyl (E)-but-2-enoate?
The canonical SMILES for anthracen-1-ylmethyl (E)-but-2-enoate is C/C=C/C(=O)OCc1cccc2cc3ccccc3cc12.
What is the InChIKey of anthracen-1-ylmethyl (E)-but-2-enoate?
The InChIKey is GJDNMPQLKUCYQS-QHHAFSJGSA-N. The full InChI is InChI=1S/C19H16O2/c1-2-6-19(20)21-13-17-10-5-9-16-11-14-7-3-4-8-15(14)12-18(16)17/h2-12H,13H2,1H3/b6-2+.
What are the key properties of anthracen-1-ylmethyl (E)-but-2-enoate?
anthracen-1-ylmethyl (E)-but-2-enoate has a molecular weight of 276.34 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for anthracen-1-ylmethyl (E)-but-2-enoate is sourced from PubChem (CID 87301077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).