(3R)-3-[(Z)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione

C19H15ClO6 — CID 94189174

IUPAC(3R)-3-[(Z)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
SMILESC#CCOc1c(Cl)cc(/C=C\C(=O)[C@@H]2C(=O)C=C(C)OC2=O)cc1OC
InChIInChI=1S/C19H15ClO6/c1-4-7-25-18-13(20)9-12(10-16(18)24-3)5-6-14(21)17-15(22)8-11(2)26-19(17)23/h1,5-6,8-10,17H,7H2,2-3H3/b6-5-/t17-/m1/s1
InChIKeyYXALLISVKVDUMD-KEGWNNHHSA-N
MW374.78 g/mol
LogP2.59
Rot. Bonds6

About (3R)-3-[(Z)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione

(3R)-3-[(Z)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione (PubChem CID 94189174) has the molecular formula C19H15ClO6 and a molecular weight of 374.78 g/mol. Its IUPAC name is (3R)-3-[(Z)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione.

Molecular Properties

Compound Name(3R)-3-[(Z)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
PubChem CID94189174
Molecular FormulaC19H15ClO6
Molecular Weight374.78 g/mol
Exact Mass374.06
IUPAC Name(3R)-3-[(Z)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
SMILESC#CCOc1c(Cl)cc(/C=C\C(=O)[C@@H]2C(=O)C=C(C)OC2=O)cc1OC
InChIInChI=1S/C19H15ClO6/c1-4-7-25-18-13(20)9-12(10-16(18)24-3)5-6-14(21)17-15(22)8-11(2)26-19(17)23/h1,5-6,8-10,17H,7H2,2-3H3/b6-5-/t17-/m1/s1
InChIKeyYXALLISVKVDUMD-KEGWNNHHSA-N
XLogP2.59
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.78
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-3-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]prop-2-enoyl]-6-methylpyran-2,4-dione
CID 42913300
3-[3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
CID 3289051
3-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
CID 6173988
(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 7515050
3-[(E)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
CID 42998254
1-chloro-3-methoxy-5-[(E)-2-nitroethenyl]-2-prop-2-ynoxybenzene
CID 2181097
prop-2-ynyl (E)-3-(3,5-dimethoxy-4-prop-2-ynoxyphenyl)prop-2-enoate
CID 132608597
N-[3-[(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]phenyl]acetamide
CID 8858969
(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene-(diaminomethylideneamino)azanium
CID 9017530
2-[(E)-2-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 167887565
ethyl 2-[(5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2283817
3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 3717954

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(Z)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione?
The IUPAC name of (3R)-3-[(Z)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione (CID 94189174) is (3R)-3-[(Z)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione.
What is the SMILES notation for (3R)-3-[(Z)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione?
The canonical SMILES for (3R)-3-[(Z)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione is C#CCOc1c(Cl)cc(/C=C\C(=O)[C@@H]2C(=O)C=C(C)OC2=O)cc1OC.
What is the InChIKey of (3R)-3-[(Z)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione?
The InChIKey is YXALLISVKVDUMD-KEGWNNHHSA-N. The full InChI is InChI=1S/C19H15ClO6/c1-4-7-25-18-13(20)9-12(10-16(18)24-3)5-6-14(21)17-15(22)8-11(2)26-19(17)23/h1,5-6,8-10,17H,7H2,2-3H3/b6-5-/t17-/m1/s1.
What are the key properties of (3R)-3-[(Z)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione?
(3R)-3-[(Z)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione has a molecular weight of 374.78 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(Z)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione is sourced from PubChem (CID 94189174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).