(2Z)-2-[[3-methoxy-4-(methoxymethoxy)-5-propylnaphthalen-1-yl]methylidene]butanoic acid

C21H26O5 — CID 10383765

IUPAC(2Z)-2-[[3-methoxy-4-(methoxymethoxy)-5-propylnaphthalen-1-yl]methylidene]butanoic acid
SMILESCCCc1cccc2c(/C=C(/CC)C(=O)O)cc(OC)c(OCOC)c12
InChIInChI=1S/C21H26O5/c1-5-8-15-9-7-10-17-16(11-14(6-2)21(22)23)12-18(25-4)20(19(15)17)26-13-24-3/h7,9-12H,5-6,8,13H2,1-4H3,(H,22,23)/b14-11-
InChIKeyLKXIDIAOEIIKTB-KAMYIIQDSA-N
MW358.43 g/mol
LogP4.66
Rot. Bonds9

About (2Z)-2-[[3-methoxy-4-(methoxymethoxy)-5-propylnaphthalen-1-yl]methylidene]butanoic acid

(2Z)-2-[[3-methoxy-4-(methoxymethoxy)-5-propylnaphthalen-1-yl]methylidene]butanoic acid (PubChem CID 10383765) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is (2Z)-2-[[3-methoxy-4-(methoxymethoxy)-5-propylnaphthalen-1-yl]methylidene]butanoic acid.

Molecular Properties

Compound Name(2Z)-2-[[3-methoxy-4-(methoxymethoxy)-5-propylnaphthalen-1-yl]methylidene]butanoic acid
PubChem CID10383765
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name(2Z)-2-[[3-methoxy-4-(methoxymethoxy)-5-propylnaphthalen-1-yl]methylidene]butanoic acid
SMILESCCCc1cccc2c(/C=C(/CC)C(=O)O)cc(OC)c(OCOC)c12
InChIInChI=1S/C21H26O5/c1-5-8-15-9-7-10-17-16(11-14(6-2)21(22)23)12-18(25-4)20(19(15)17)26-13-24-3/h7,9-12H,5-6,8,13H2,1-4H3,(H,22,23)/b14-11-
InChIKeyLKXIDIAOEIIKTB-KAMYIIQDSA-N
XLogP4.66
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[5-ethyl-3-methoxy-4-(methoxymethoxy)naphthalen-1-yl]-2-phenylprop-2-enoic acid
CID 11741233
ethyl (Z)-3-[5-ethyl-3-methoxy-4-(methoxymethoxy)naphthalen-1-yl]-2-methylprop-2-enoate
CID 10316348
(E)-3-(4-hydroxy-3-methoxy-5-propylnaphthalen-1-yl)-2-methylprop-2-enoic acid
CID 10086171
2-[[2-(methoxymethoxy)phenyl]methylidene]butanoic acid
CID 77271296
5-ethyl-4-(methoxymethoxy)-3-pentoxynaphthalene-1-carbaldehyde
CID 10471842
ethyl (Z)-3-[5-ethyl-4-(methoxymethoxy)-3-pentoxynaphthalen-1-yl]prop-2-enoate
CID 10250397
ethyl (E)-3-[3-methoxy-4-(methoxymethoxy)-5-methylnaphthalen-1-yl]prop-2-enoate
CID 10019525
ethyl (E)-3-[3-ethoxy-5-ethyl-4-(methoxymethoxy)naphthalen-1-yl]prop-2-enoate
CID 10338451
ethyl (E)-3-[5-ethyl-3-methoxy-4-(methoxymethoxy)naphthalen-1-yl]but-2-enoate
CID 10066966
ethyl (Z)-3-[5-ethyl-3-(2-methoxyethoxy)-4-(methoxymethoxy)naphthalen-1-yl]prop-2-enoate
CID 10385609
ethyl 2-[5-benzyl-4-(methoxymethoxy)-3-propylnaphthalen-1-yl]-2-oxoacetate
CID 19022341
ethyl (Z)-3-[3-methoxy-4-(methoxymethoxy)naphthalen-1-yl]prop-2-enoate
CID 10425877

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[3-methoxy-4-(methoxymethoxy)-5-propylnaphthalen-1-yl]methylidene]butanoic acid?
The IUPAC name of (2Z)-2-[[3-methoxy-4-(methoxymethoxy)-5-propylnaphthalen-1-yl]methylidene]butanoic acid (CID 10383765) is (2Z)-2-[[3-methoxy-4-(methoxymethoxy)-5-propylnaphthalen-1-yl]methylidene]butanoic acid.
What is the SMILES notation for (2Z)-2-[[3-methoxy-4-(methoxymethoxy)-5-propylnaphthalen-1-yl]methylidene]butanoic acid?
The canonical SMILES for (2Z)-2-[[3-methoxy-4-(methoxymethoxy)-5-propylnaphthalen-1-yl]methylidene]butanoic acid is CCCc1cccc2c(/C=C(/CC)C(=O)O)cc(OC)c(OCOC)c12.
What is the InChIKey of (2Z)-2-[[3-methoxy-4-(methoxymethoxy)-5-propylnaphthalen-1-yl]methylidene]butanoic acid?
The InChIKey is LKXIDIAOEIIKTB-KAMYIIQDSA-N. The full InChI is InChI=1S/C21H26O5/c1-5-8-15-9-7-10-17-16(11-14(6-2)21(22)23)12-18(25-4)20(19(15)17)26-13-24-3/h7,9-12H,5-6,8,13H2,1-4H3,(H,22,23)/b14-11-.
What are the key properties of (2Z)-2-[[3-methoxy-4-(methoxymethoxy)-5-propylnaphthalen-1-yl]methylidene]butanoic acid?
(2Z)-2-[[3-methoxy-4-(methoxymethoxy)-5-propylnaphthalen-1-yl]methylidene]butanoic acid has a molecular weight of 358.43 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[3-methoxy-4-(methoxymethoxy)-5-propylnaphthalen-1-yl]methylidene]butanoic acid is sourced from PubChem (CID 10383765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).