(E)-3-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]prop-2-enoic acid

C21H21NO3 — CID 22566514

IUPAC(E)-3-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]prop-2-enoic acid
SMILESCOc1ccccc1-c1ccc2c(c1)C(/C=C/C(=O)O)=CC(C)(C)N2
InChIInChI=1S/C21H21NO3/c1-21(2)13-15(9-11-20(23)24)17-12-14(8-10-18(17)22-21)16-6-4-5-7-19(16)25-3/h4-13,22H,1-3H3,(H,23,24)/b11-9+
InChIKeyKYWRTWROYVJGPN-PKNBQFBNSA-N
MW335.40 g/mol
LogP4.59
Rot. Bonds4

About (E)-3-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]prop-2-enoic acid

(E)-3-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]prop-2-enoic acid (PubChem CID 22566514) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is (E)-3-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]prop-2-enoic acid
PubChem CID22566514
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name(E)-3-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]prop-2-enoic acid
SMILESCOc1ccccc1-c1ccc2c(c1)C(/C=C/C(=O)O)=CC(C)(C)N2
InChIInChI=1S/C21H21NO3/c1-21(2)13-15(9-11-20(23)24)17-12-14(8-10-18(17)22-21)16-6-4-5-7-19(16)25-3/h4-13,22H,1-3H3,(H,23,24)/b11-9+
InChIKeyKYWRTWROYVJGPN-PKNBQFBNSA-N
XLogP4.59
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]prop-2-enoate
CID 69153236
4-(1-methoxyethyl)-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline
CID 23648072
6-(2-methoxyphenyl)-2,2-dimethyl-4-(prop-2-enoxymethyl)-1H-quinoline
CID 10314903
6-(2-methoxyphenyl)-2,2-dimethyl-4-[2-(1-phenylethoxy)ethyl]-1H-quinoline
CID 10387054
6-(2-methoxyphenyl)-2,2-dimethyl-4-[phenyl(prop-2-enoxy)methyl]-1H-quinoline
CID 10001663
4-(1-but-2-enoxyethyl)-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline
CID 69153338
N-[2-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]ethyl]prop-2-en-1-amine
CID 10247176
6-(2-methoxyphenyl)-2,2-dimethyl-4-(1-prop-2-enoxybut-3-enyl)-1H-quinoline
CID 10362131
(4-chlorophenyl)-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]methanethiol
CID 87724451
4-[(3,5-dichlorophenyl)sulfanylmethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline
CID 10479191
2-(4-chlorophenyl)ethanol;4-[1-[2-(4-chlorophenyl)ethoxy]ethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline
CID 69154032
3-[2-[(4-tert-butylphenyl)methoxy]-5-(2-methoxyphenyl)phenyl]prop-2-enoic acid
CID 67441120

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]prop-2-enoic acid (CID 22566514) is (E)-3-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]prop-2-enoic acid is COc1ccccc1-c1ccc2c(c1)C(/C=C/C(=O)O)=CC(C)(C)N2.
What is the InChIKey of (E)-3-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]prop-2-enoic acid?
The InChIKey is KYWRTWROYVJGPN-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H21NO3/c1-21(2)13-15(9-11-20(23)24)17-12-14(8-10-18(17)22-21)16-6-4-5-7-19(16)25-3/h4-13,22H,1-3H3,(H,23,24)/b11-9+.
What are the key properties of (E)-3-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]prop-2-enoic acid?
(E)-3-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]prop-2-enoic acid has a molecular weight of 335.40 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]prop-2-enoic acid is sourced from PubChem (CID 22566514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).