2-[(E)-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid

C20H19ClN2O4 — CID 167887565

IUPAC2-[(E)-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
SMILESC#CCOc1c(Cl)cc(/C=C/c2ncc(C(=O)O)c(C(C)C)n2)cc1OC
InChIInChI=1S/C20H19ClN2O4/c1-5-8-27-19-15(21)9-13(10-16(19)26-4)6-7-17-22-11-14(20(24)25)18(23-17)12(2)3/h1,6-7,9-12H,8H2,2-4H3,(H,24,25)/b7-6+
InChIKeyKEPBIPSJZPAMGY-VOTSOKGWSA-N
MW386.84 g/mol
LogP4.14
Rot. Bonds7

About 2-[(E)-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid

2-[(E)-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid (PubChem CID 167887565) has the molecular formula C20H19ClN2O4 and a molecular weight of 386.84 g/mol. Its IUPAC name is 2-[(E)-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
PubChem CID167887565
Molecular FormulaC20H19ClN2O4
Molecular Weight386.84 g/mol
Exact Mass386.10
IUPAC Name2-[(E)-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
SMILESC#CCOc1c(Cl)cc(/C=C/c2ncc(C(=O)O)c(C(C)C)n2)cc1OC
InChIInChI=1S/C20H19ClN2O4/c1-5-8-27-19-15(21)9-13(10-16(19)26-4)6-7-17-22-11-14(20(24)25)18(23-17)12(2)3/h1,6-7,9-12H,8H2,2-4H3,(H,24,25)/b7-6+
InChIKeyKEPBIPSJZPAMGY-VOTSOKGWSA-N
XLogP4.14
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-3-methoxy-2-prop-2-ynoxybenzoic acid
CID 19693334
1-chloro-3-methoxy-5-[(E)-2-nitroethenyl]-2-prop-2-ynoxybenzene
CID 2181097
(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 7515050
(3R)-3-[(Z)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
CID 94189174
(Z)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)but-3-enoic acid
CID 92931459
methyl 5-chloro-3-methoxy-2-prop-2-ynoxybenzoate
CID 19693335
N-[3-[(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]phenyl]acetamide
CID 8858969
4-[(2Z)-2-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoate
CID 9012927
prop-2-ynyl (E)-3-(3,5-dimethoxy-4-prop-2-ynoxyphenyl)prop-2-enoate
CID 132608597
2-chloro-N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 4545658
(Z)-N-benzyl-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyanoprop-2-enamide
CID 124656992
(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene-(diaminomethylideneamino)azanium
CID 9017530

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(E)-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid (CID 167887565) is 2-[(E)-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(E)-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid is C#CCOc1c(Cl)cc(/C=C/c2ncc(C(=O)O)c(C(C)C)n2)cc1OC.
What is the InChIKey of 2-[(E)-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid?
The InChIKey is KEPBIPSJZPAMGY-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H19ClN2O4/c1-5-8-27-19-15(21)9-13(10-16(19)26-4)6-7-17-22-11-14(20(24)25)18(23-17)12(2)3/h1,6-7,9-12H,8H2,2-4H3,(H,24,25)/b7-6+.
What are the key properties of 2-[(E)-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid?
2-[(E)-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid has a molecular weight of 386.84 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 167887565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).