(E)-3-[3,5-difluoro-4-[2-methoxyethyl(prop-2-enyl)amino]phenyl]prop-2-enoic acid

C15H17F2NO3 — CID 103339652

IUPAC(E)-3-[3,5-difluoro-4-[2-methoxyethyl(prop-2-enyl)amino]phenyl]prop-2-enoic acid
SMILESC=CCN(CCOC)c1c(F)cc(/C=C/C(=O)O)cc1F
InChIInChI=1S/C15H17F2NO3/c1-3-6-18(7-8-21-2)15-12(16)9-11(10-13(15)17)4-5-14(19)20/h3-5,9-10H,1,6-8H2,2H3,(H,19,20)/b5-4+
InChIKeyYDBZUMHEUCQGAQ-SNAWJCMRSA-N
MW297.30 g/mol
LogP2.70
Rot. Bonds8

About (E)-3-[3,5-difluoro-4-[2-methoxyethyl(prop-2-enyl)amino]phenyl]prop-2-enoic acid

(E)-3-[3,5-difluoro-4-[2-methoxyethyl(prop-2-enyl)amino]phenyl]prop-2-enoic acid (PubChem CID 103339652) has the molecular formula C15H17F2NO3 and a molecular weight of 297.30 g/mol. Its IUPAC name is (E)-3-[3,5-difluoro-4-[2-methoxyethyl(prop-2-enyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,5-difluoro-4-[2-methoxyethyl(prop-2-enyl)amino]phenyl]prop-2-enoic acid
PubChem CID103339652
Molecular FormulaC15H17F2NO3
Molecular Weight297.30 g/mol
Exact Mass297.12
IUPAC Name(E)-3-[3,5-difluoro-4-[2-methoxyethyl(prop-2-enyl)amino]phenyl]prop-2-enoic acid
SMILESC=CCN(CCOC)c1c(F)cc(/C=C/C(=O)O)cc1F
InChIInChI=1S/C15H17F2NO3/c1-3-6-18(7-8-21-2)15-12(16)9-11(10-13(15)17)4-5-14(19)20/h3-5,9-10H,1,6-8H2,2H3,(H,19,20)/b5-4+
InChIKeyYDBZUMHEUCQGAQ-SNAWJCMRSA-N
XLogP2.70
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-[2-methoxyethyl(prop-2-enyl)amino]pyrimidin-5-yl]prop-2-enoic acid
CID 103339644
3-[4-(dipropylamino)-3,5-difluorophenyl]prop-2-enoic acid
CID 76997994
(E)-3-[3-chloro-4-[2-methoxyethyl(prop-2-enyl)amino]phenyl]prop-2-enoic acid
CID 103339648
3-[4-[ethyl(2-methylprop-2-enyl)amino]-3,5-difluorophenyl]prop-2-enoic acid
CID 76983609
(E)-3-[6-[ethyl(2-methoxyethyl)amino]-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80633399
3-[4-[2-cyanoethyl(2-methoxyethyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76993769
3-fluoro-4-[2-methoxyethyl(prop-2-enyl)amino]benzaldehyde
CID 103339505
(E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoic acid
CID 14049929
3-[4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3,5-difluorophenyl]prop-2-enoic acid
CID 76983670
2-amino-3-fluoro-6-[2-methoxyethyl(prop-2-enyl)amino]benzoic acid
CID 103339090
(E)-3-[6-[2-methoxyethyl(propan-2-yl)amino]-3-pyridinyl]prop-2-enoic acid
CID 82959726
(E)-3-[6-[bis(prop-2-enyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633168

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-difluoro-4-[2-methoxyethyl(prop-2-enyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3,5-difluoro-4-[2-methoxyethyl(prop-2-enyl)amino]phenyl]prop-2-enoic acid (CID 103339652) is (E)-3-[3,5-difluoro-4-[2-methoxyethyl(prop-2-enyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,5-difluoro-4-[2-methoxyethyl(prop-2-enyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3,5-difluoro-4-[2-methoxyethyl(prop-2-enyl)amino]phenyl]prop-2-enoic acid is C=CCN(CCOC)c1c(F)cc(/C=C/C(=O)O)cc1F.
What is the InChIKey of (E)-3-[3,5-difluoro-4-[2-methoxyethyl(prop-2-enyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is YDBZUMHEUCQGAQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H17F2NO3/c1-3-6-18(7-8-21-2)15-12(16)9-11(10-13(15)17)4-5-14(19)20/h3-5,9-10H,1,6-8H2,2H3,(H,19,20)/b5-4+.
What are the key properties of (E)-3-[3,5-difluoro-4-[2-methoxyethyl(prop-2-enyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[3,5-difluoro-4-[2-methoxyethyl(prop-2-enyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 297.30 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-difluoro-4-[2-methoxyethyl(prop-2-enyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 103339652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).