(1-methylpyren-2-yl) 3-(4-methoxyphenyl)prop-2-enoate

C27H20O3 — CID 175124483

IUPAC(1-methylpyren-2-yl) 3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)Oc2cc3ccc4cccc5ccc(c2C)c3c45)cc1
InChIInChI=1S/C27H20O3/c1-17-23-14-11-20-5-3-4-19-9-10-21(27(23)26(19)20)16-24(17)30-25(28)15-8-18-6-12-22(29-2)13-7-18/h3-16H,1-2H3
InChIKeyCMGVKLAIMZTYPX-UHFFFAOYSA-N
MW392.45 g/mol
LogP6.52
Rot. Bonds4

About (1-methylpyren-2-yl) 3-(4-methoxyphenyl)prop-2-enoate

(1-methylpyren-2-yl) 3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 175124483) has the molecular formula C27H20O3 and a molecular weight of 392.45 g/mol. Its IUPAC name is (1-methylpyren-2-yl) 3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(1-methylpyren-2-yl) 3-(4-methoxyphenyl)prop-2-enoate
PubChem CID175124483
Molecular FormulaC27H20O3
Molecular Weight392.45 g/mol
Exact Mass392.14
IUPAC Name(1-methylpyren-2-yl) 3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)Oc2cc3ccc4cccc5ccc(c2C)c3c45)cc1
InChIInChI=1S/C27H20O3/c1-17-23-14-11-20-5-3-4-19-9-10-21(27(23)26(19)20)16-24(17)30-25(28)15-8-18-6-12-22(29-2)13-7-18/h3-16H,1-2H3
InChIKeyCMGVKLAIMZTYPX-UHFFFAOYSA-N
XLogP6.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.45
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(1-methylpyren-2-yl) 3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 175122390
naphthalen-2-yl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 886279
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
(2,5-dimethylphenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 918141
[3-iodo-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 144703857
(3-hydroxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 101102620
(4-formylphenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 71945324
(4-chloro-3,5-dimethylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 917991
(2,4-dichlorophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 774847
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 152820667
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
(4-methoxyphenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 724777

Frequently Asked Questions

What is the IUPAC name of (1-methylpyren-2-yl) 3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of (1-methylpyren-2-yl) 3-(4-methoxyphenyl)prop-2-enoate (CID 175124483) is (1-methylpyren-2-yl) 3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for (1-methylpyren-2-yl) 3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for (1-methylpyren-2-yl) 3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(C=CC(=O)Oc2cc3ccc4cccc5ccc(c2C)c3c45)cc1.
What is the InChIKey of (1-methylpyren-2-yl) 3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is CMGVKLAIMZTYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20O3/c1-17-23-14-11-20-5-3-4-19-9-10-21(27(23)26(19)20)16-24(17)30-25(28)15-8-18-6-12-22(29-2)13-7-18/h3-16H,1-2H3.
What are the key properties of (1-methylpyren-2-yl) 3-(4-methoxyphenyl)prop-2-enoate?
(1-methylpyren-2-yl) 3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 392.45 g/mol, XLogP of 6.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyren-2-yl) 3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 175124483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).