(1-methylpyren-2-yl) 3-(2,5-dimethoxyphenyl)prop-2-enoate

C28H22O4 — CID 175122390

IUPAC(1-methylpyren-2-yl) 3-(2,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(OC)c(C=CC(=O)Oc2cc3ccc4cccc5ccc(c2C)c3c45)c1
InChIInChI=1S/C28H22O4/c1-17-23-12-9-19-6-4-5-18-7-8-21(28(23)27(18)19)16-25(17)32-26(29)14-10-20-15-22(30-2)11-13-24(20)31-3/h4-16H,1-3H3
InChIKeyVVWOCDPPPBTZCK-UHFFFAOYSA-N
MW422.48 g/mol
LogP6.53
Rot. Bonds5

About (1-methylpyren-2-yl) 3-(2,5-dimethoxyphenyl)prop-2-enoate

(1-methylpyren-2-yl) 3-(2,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 175122390) has the molecular formula C28H22O4 and a molecular weight of 422.48 g/mol. Its IUPAC name is (1-methylpyren-2-yl) 3-(2,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(1-methylpyren-2-yl) 3-(2,5-dimethoxyphenyl)prop-2-enoate
PubChem CID175122390
Molecular FormulaC28H22O4
Molecular Weight422.48 g/mol
Exact Mass422.15
IUPAC Name(1-methylpyren-2-yl) 3-(2,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(OC)c(C=CC(=O)Oc2cc3ccc4cccc5ccc(c2C)c3c45)c1
InChIInChI=1S/C28H22O4/c1-17-23-12-9-19-6-4-5-18-7-8-21(28(23)27(18)19)16-25(17)32-26(29)14-10-20-15-22(30-2)11-13-24(20)31-3/h4-16H,1-3H3
InChIKeyVVWOCDPPPBTZCK-UHFFFAOYSA-N
XLogP6.53
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-methoxyphenyl)prop-2-enoate
CID 175124483
(4-fluorophenyl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 8764873
(4-methyl-2-oxochromen-7-yl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 1181224
(2,4-dimethoxyphenyl)-pyren-1-ylmethanone
CID 15505944
(3-oxobenzo[f]chromen-1-yl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 2482009
[2-(naphthalen-2-ylamino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653938
[4-(tetrazol-1-yl)phenyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7758652
2,6-dimethoxy-1-methylnaphthalene
CID 68950467
(3,4-dimethylphenyl) 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 732859
(E)-3-(2,5-dimethoxyphenyl)-N-(3,5-dimethylphenyl)prop-2-enamide
CID 2683290
(2-methoxy-5-methylphenyl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7604112
(6-bromonaphthalen-2-yl) (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 7927821

Frequently Asked Questions

What is the IUPAC name of (1-methylpyren-2-yl) 3-(2,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of (1-methylpyren-2-yl) 3-(2,5-dimethoxyphenyl)prop-2-enoate (CID 175122390) is (1-methylpyren-2-yl) 3-(2,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (1-methylpyren-2-yl) 3-(2,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for (1-methylpyren-2-yl) 3-(2,5-dimethoxyphenyl)prop-2-enoate is COc1ccc(OC)c(C=CC(=O)Oc2cc3ccc4cccc5ccc(c2C)c3c45)c1.
What is the InChIKey of (1-methylpyren-2-yl) 3-(2,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is VVWOCDPPPBTZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O4/c1-17-23-12-9-19-6-4-5-18-7-8-21(28(23)27(18)19)16-25(17)32-26(29)14-10-20-15-22(30-2)11-13-24(20)31-3/h4-16H,1-3H3.
What are the key properties of (1-methylpyren-2-yl) 3-(2,5-dimethoxyphenyl)prop-2-enoate?
(1-methylpyren-2-yl) 3-(2,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 422.48 g/mol, XLogP of 6.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyren-2-yl) 3-(2,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 175122390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).