(2E)-2-[(3-chloro-1,4-dimethoxynaphthalen-2-yl)methylidene]-3-methoxybutanoic acid

C18H19ClO5 — CID 68795977

IUPAC(2E)-2-[(3-chloro-1,4-dimethoxynaphthalen-2-yl)methylidene]-3-methoxybutanoic acid
SMILESCOc1c(Cl)c(/C=C(/C(=O)O)C(C)OC)c(OC)c2ccccc12
InChIInChI=1S/C18H19ClO5/c1-10(22-2)13(18(20)21)9-14-15(19)17(24-4)12-8-6-5-7-11(12)16(14)23-3/h5-10H,1-4H3,(H,20,21)/b13-9+
InChIKeyNDDJMCZQNCARCT-UKTHLTGXSA-N
MW350.80 g/mol
LogP4.01
Rot. Bonds6

About (2E)-2-[(3-chloro-1,4-dimethoxynaphthalen-2-yl)methylidene]-3-methoxybutanoic acid

(2E)-2-[(3-chloro-1,4-dimethoxynaphthalen-2-yl)methylidene]-3-methoxybutanoic acid (PubChem CID 68795977) has the molecular formula C18H19ClO5 and a molecular weight of 350.80 g/mol. Its IUPAC name is (2E)-2-[(3-chloro-1,4-dimethoxynaphthalen-2-yl)methylidene]-3-methoxybutanoic acid.

Molecular Properties

Compound Name(2E)-2-[(3-chloro-1,4-dimethoxynaphthalen-2-yl)methylidene]-3-methoxybutanoic acid
PubChem CID68795977
Molecular FormulaC18H19ClO5
Molecular Weight350.80 g/mol
Exact Mass350.09
IUPAC Name(2E)-2-[(3-chloro-1,4-dimethoxynaphthalen-2-yl)methylidene]-3-methoxybutanoic acid
SMILESCOc1c(Cl)c(/C=C(/C(=O)O)C(C)OC)c(OC)c2ccccc12
InChIInChI=1S/C18H19ClO5/c1-10(22-2)13(18(20)21)9-14-15(19)17(24-4)12-8-6-5-7-11(12)16(14)23-3/h5-10H,1-4H3,(H,20,21)/b13-9+
InChIKeyNDDJMCZQNCARCT-UKTHLTGXSA-N
XLogP4.01
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.80
LogP ≤ 54.01
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

methyl 2-[(3-chloro-1,4-dimethoxynaphthalen-2-yl)methylidene]-4-methoxybutanoate
CID 68775221
(Z)-2-chloro-3-(3-chloro-1,4-dimethoxynaphthalen-2-yl)prop-2-enal
CID 89014768
3-(3-chloro-1,4-dimethoxynaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide
CID 68772592
(E)-3-(3-chloro-1,4-dimethoxynaphthalen-2-yl)-N-(2-hydroxyethyl)-2-methylprop-2-enamide
CID 46180170
(E)-3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylprop-2-enoic acid
CID 46180244
(2E)-2-[(1,4-dimethoxy-3-methylnaphthalen-2-yl)methylidene]butanoic acid
CID 70835103
(2Z)-2-[(1,4-dimethoxy-3-methylnaphthalen-2-yl)methylidene]butanoic acid
CID 70835115
3-chloro-4-methoxynaphthalene-1,2-diol
CID 13478728
(2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]-3-methoxybutanoic acid
CID 68771731
3,5-dichloro-4-methoxy-N-[(1R)-1-phenylethyl]benzamide
CID 9033034
3,6-dichloro-2-methoxy-N-(1-phenylethyl)benzamide
CID 2788458
(E)-3-(1,4-dimethoxy-3-methylnaphthalen-2-yl)-2-methylprop-2-enal
CID 89014549

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3-chloro-1,4-dimethoxynaphthalen-2-yl)methylidene]-3-methoxybutanoic acid?
The IUPAC name of (2E)-2-[(3-chloro-1,4-dimethoxynaphthalen-2-yl)methylidene]-3-methoxybutanoic acid (CID 68795977) is (2E)-2-[(3-chloro-1,4-dimethoxynaphthalen-2-yl)methylidene]-3-methoxybutanoic acid.
What is the SMILES notation for (2E)-2-[(3-chloro-1,4-dimethoxynaphthalen-2-yl)methylidene]-3-methoxybutanoic acid?
The canonical SMILES for (2E)-2-[(3-chloro-1,4-dimethoxynaphthalen-2-yl)methylidene]-3-methoxybutanoic acid is COc1c(Cl)c(/C=C(/C(=O)O)C(C)OC)c(OC)c2ccccc12.
What is the InChIKey of (2E)-2-[(3-chloro-1,4-dimethoxynaphthalen-2-yl)methylidene]-3-methoxybutanoic acid?
The InChIKey is NDDJMCZQNCARCT-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H19ClO5/c1-10(22-2)13(18(20)21)9-14-15(19)17(24-4)12-8-6-5-7-11(12)16(14)23-3/h5-10H,1-4H3,(H,20,21)/b13-9+.
What are the key properties of (2E)-2-[(3-chloro-1,4-dimethoxynaphthalen-2-yl)methylidene]-3-methoxybutanoic acid?
(2E)-2-[(3-chloro-1,4-dimethoxynaphthalen-2-yl)methylidene]-3-methoxybutanoic acid has a molecular weight of 350.80 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3-chloro-1,4-dimethoxynaphthalen-2-yl)methylidene]-3-methoxybutanoic acid is sourced from PubChem (CID 68795977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).