(E)-3-[4-[2-(azepan-1-ium-1-yl)ethoxy]-3-ethoxyphenyl]prop-2-enoate

C19H27NO4 — CID 39102516

IUPAC(E)-3-[4-[2-(azepan-1-ium-1-yl)ethoxy]-3-ethoxyphenyl]prop-2-enoate
SMILESCCOc1cc(/C=C/C(=O)[O-])ccc1OCC[NH+]1CCCCCC1
InChIInChI=1S/C19H27NO4/c1-2-23-18-15-16(8-10-19(21)22)7-9-17(18)24-14-13-20-11-5-3-4-6-12-20/h7-10,15H,2-6,11-14H2,1H3,(H,21,22)/b10-8+
InChIKeyNQSWMXKCENJNQZ-CSKARUKUSA-N
MW333.43 g/mol
LogP0.69
Rot. Bonds8

About (E)-3-[4-[2-(azepan-1-ium-1-yl)ethoxy]-3-ethoxyphenyl]prop-2-enoate

(E)-3-[4-[2-(azepan-1-ium-1-yl)ethoxy]-3-ethoxyphenyl]prop-2-enoate (PubChem CID 39102516) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is (E)-3-[4-[2-(azepan-1-ium-1-yl)ethoxy]-3-ethoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name(E)-3-[4-[2-(azepan-1-ium-1-yl)ethoxy]-3-ethoxyphenyl]prop-2-enoate
PubChem CID39102516
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name(E)-3-[4-[2-(azepan-1-ium-1-yl)ethoxy]-3-ethoxyphenyl]prop-2-enoate
SMILESCCOc1cc(/C=C/C(=O)[O-])ccc1OCC[NH+]1CCCCCC1
InChIInChI=1S/C19H27NO4/c1-2-23-18-15-16(8-10-19(21)22)7-9-17(18)24-14-13-20-11-5-3-4-6-12-20/h7-10,15H,2-6,11-14H2,1H3,(H,21,22)/b10-8+
InChIKeyNQSWMXKCENJNQZ-CSKARUKUSA-N
XLogP0.69
TPSA63.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-methoxy-4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate
CID 42300555
3-ethoxy-4-(2-pyrrolidin-1-ium-1-ylethoxy)benzoate
CID 42230796
(E)-3-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate
CID 42229566
(E)-3-[4-[2-(dimethylazaniumyl)ethoxy]-3-ethoxyphenyl]prop-2-enoate
CID 42305081
(E)-3-[4-[2-(dipropylazaniumyl)ethoxy]-3-ethoxyphenyl]prop-2-enoate
CID 39102490
(E)-3-[2-[2-(azepan-1-ium-1-yl)ethoxy]naphthalen-1-yl]prop-2-enoate
CID 39102169
3-methoxy-4-(2-piperidin-1-ium-1-ylethoxy)benzaldehyde
CID 7446860
3-(3,4-diethoxyphenyl)prop-2-enamide
CID 75266278
3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
CID 3838298
3-(3,4-diethoxyphenyl)-N-methoxy-N-methylprop-2-enamide
CID 102603198
(E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid
CID 9149606
(E)-3-(3-ethoxy-4-propoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 134016624

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-(azepan-1-ium-1-yl)ethoxy]-3-ethoxyphenyl]prop-2-enoate?
The IUPAC name of (E)-3-[4-[2-(azepan-1-ium-1-yl)ethoxy]-3-ethoxyphenyl]prop-2-enoate (CID 39102516) is (E)-3-[4-[2-(azepan-1-ium-1-yl)ethoxy]-3-ethoxyphenyl]prop-2-enoate.
What is the SMILES notation for (E)-3-[4-[2-(azepan-1-ium-1-yl)ethoxy]-3-ethoxyphenyl]prop-2-enoate?
The canonical SMILES for (E)-3-[4-[2-(azepan-1-ium-1-yl)ethoxy]-3-ethoxyphenyl]prop-2-enoate is CCOc1cc(/C=C/C(=O)[O-])ccc1OCC[NH+]1CCCCCC1.
What is the InChIKey of (E)-3-[4-[2-(azepan-1-ium-1-yl)ethoxy]-3-ethoxyphenyl]prop-2-enoate?
The InChIKey is NQSWMXKCENJNQZ-CSKARUKUSA-N. The full InChI is InChI=1S/C19H27NO4/c1-2-23-18-15-16(8-10-19(21)22)7-9-17(18)24-14-13-20-11-5-3-4-6-12-20/h7-10,15H,2-6,11-14H2,1H3,(H,21,22)/b10-8+.
What are the key properties of (E)-3-[4-[2-(azepan-1-ium-1-yl)ethoxy]-3-ethoxyphenyl]prop-2-enoate?
(E)-3-[4-[2-(azepan-1-ium-1-yl)ethoxy]-3-ethoxyphenyl]prop-2-enoate has a molecular weight of 333.43 g/mol, XLogP of 0.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-(azepan-1-ium-1-yl)ethoxy]-3-ethoxyphenyl]prop-2-enoate is sourced from PubChem (CID 39102516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).