(10-methoxycarbonyloxy-2-methyl-1,4-dihydroanthracen-9-yl) prop-2-enoate

C20H18O5 — CID 163406401

IUPAC(10-methoxycarbonyloxy-2-methyl-1,4-dihydroanthracen-9-yl) prop-2-enoate
SMILESC=CC(=O)Oc1c2c(c(OC(=O)OC)c3ccccc13)CC=C(C)C2
InChIInChI=1S/C20H18O5/c1-4-17(21)24-19-14-8-6-5-7-13(14)18(25-20(22)23-3)15-10-9-12(2)11-16(15)19/h4-9H,1,10-11H2,2-3H3
InChIKeyVWQIWYYZDABCKI-UHFFFAOYSA-N
MW338.36 g/mol
LogP4.12
Rot. Bonds3

About (10-methoxycarbonyloxy-2-methyl-1,4-dihydroanthracen-9-yl) prop-2-enoate

(10-methoxycarbonyloxy-2-methyl-1,4-dihydroanthracen-9-yl) prop-2-enoate (PubChem CID 163406401) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is (10-methoxycarbonyloxy-2-methyl-1,4-dihydroanthracen-9-yl) prop-2-enoate.

Molecular Properties

Compound Name(10-methoxycarbonyloxy-2-methyl-1,4-dihydroanthracen-9-yl) prop-2-enoate
PubChem CID163406401
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name(10-methoxycarbonyloxy-2-methyl-1,4-dihydroanthracen-9-yl) prop-2-enoate
SMILESC=CC(=O)Oc1c2c(c(OC(=O)OC)c3ccccc13)CC=C(C)C2
InChIInChI=1S/C20H18O5/c1-4-17(21)24-19-14-8-6-5-7-13(14)18(25-20(22)23-3)15-10-9-12(2)11-16(15)19/h4-9H,1,10-11H2,2-3H3
InChIKeyVWQIWYYZDABCKI-UHFFFAOYSA-N
XLogP4.12
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (10-methoxycarbonyloxy-2-methyl-1,4-dihydroanthracen-9-yl) prop-2-enoate?
The IUPAC name of (10-methoxycarbonyloxy-2-methyl-1,4-dihydroanthracen-9-yl) prop-2-enoate (CID 163406401) is (10-methoxycarbonyloxy-2-methyl-1,4-dihydroanthracen-9-yl) prop-2-enoate.
What is the SMILES notation for (10-methoxycarbonyloxy-2-methyl-1,4-dihydroanthracen-9-yl) prop-2-enoate?
The canonical SMILES for (10-methoxycarbonyloxy-2-methyl-1,4-dihydroanthracen-9-yl) prop-2-enoate is C=CC(=O)Oc1c2c(c(OC(=O)OC)c3ccccc13)CC=C(C)C2.
What is the InChIKey of (10-methoxycarbonyloxy-2-methyl-1,4-dihydroanthracen-9-yl) prop-2-enoate?
The InChIKey is VWQIWYYZDABCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5/c1-4-17(21)24-19-14-8-6-5-7-13(14)18(25-20(22)23-3)15-10-9-12(2)11-16(15)19/h4-9H,1,10-11H2,2-3H3.
What are the key properties of (10-methoxycarbonyloxy-2-methyl-1,4-dihydroanthracen-9-yl) prop-2-enoate?
(10-methoxycarbonyloxy-2-methyl-1,4-dihydroanthracen-9-yl) prop-2-enoate has a molecular weight of 338.36 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10-methoxycarbonyloxy-2-methyl-1,4-dihydroanthracen-9-yl) prop-2-enoate is sourced from PubChem (CID 163406401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).