4-ethenylphenol;(4-hydroxynaphthalen-1-yl) 2-methylprop-2-enoate;N-(4-hydroxyphenyl)-2-methylprop-2-enamide;(4-hydroxyphenyl) 2-methylprop-2-enoate

C42H41NO9 — CID 161368719

IUPAC4-ethenylphenol;(4-hydroxynaphthalen-1-yl) 2-methylprop-2-enoate;N-(4-hydroxyphenyl)-2-methylprop-2-enamide;(4-hydroxyphenyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Nc1ccc(O)cc1.C=C(C)C(=O)Oc1ccc(O)c2ccccc12.C=C(C)C(=O)Oc1ccc(O)cc1.C=Cc1ccc(O)cc1
InChIInChI=1S/C14H12O3.C10H11NO2.C10H10O3.C8H8O/c1-9(2)14(16)17-13-8-7-12(15)10-5-3-4-6-11(10)13;1-7(2)10(13)11-8-3-5-9(12)6-4-8;1-7(2)10(12)13-9-5-3-8(11)4-6-9;1-2-7-3-5-8(9)6-4-7/h3-8,15H,1H2,2H3;3-6,12H,1H2,2H3,(H,11,13);3-6,11H,1H2,2H3;2-6,9H,1H2
InChIKeyVQEGCPBJAPBLFZ-UHFFFAOYSA-N
MW703.79 g/mol
LogP8.84
Rot. Bonds7

About 4-ethenylphenol;(4-hydroxynaphthalen-1-yl) 2-methylprop-2-enoate;N-(4-hydroxyphenyl)-2-methylprop-2-enamide;(4-hydroxyphenyl) 2-methylprop-2-enoate

4-ethenylphenol;(4-hydroxynaphthalen-1-yl) 2-methylprop-2-enoate;N-(4-hydroxyphenyl)-2-methylprop-2-enamide;(4-hydroxyphenyl) 2-methylprop-2-enoate (PubChem CID 161368719) has the molecular formula C42H41NO9 and a molecular weight of 703.79 g/mol. Its IUPAC name is 4-ethenylphenol;(4-hydroxynaphthalen-1-yl) 2-methylprop-2-enoate;N-(4-hydroxyphenyl)-2-methylprop-2-enamide;(4-hydroxyphenyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-ethenylphenol;(4-hydroxynaphthalen-1-yl) 2-methylprop-2-enoate;N-(4-hydroxyphenyl)-2-methylprop-2-enamide;(4-hydroxyphenyl) 2-methylprop-2-enoate
PubChem CID161368719
Molecular FormulaC42H41NO9
Molecular Weight703.79 g/mol
Exact Mass703.28
IUPAC Name4-ethenylphenol;(4-hydroxynaphthalen-1-yl) 2-methylprop-2-enoate;N-(4-hydroxyphenyl)-2-methylprop-2-enamide;(4-hydroxyphenyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Nc1ccc(O)cc1.C=C(C)C(=O)Oc1ccc(O)c2ccccc12.C=C(C)C(=O)Oc1ccc(O)cc1.C=Cc1ccc(O)cc1
InChIInChI=1S/C14H12O3.C10H11NO2.C10H10O3.C8H8O/c1-9(2)14(16)17-13-8-7-12(15)10-5-3-4-6-11(10)13;1-7(2)10(13)11-8-3-5-9(12)6-4-8;1-7(2)10(12)13-9-5-3-8(11)4-6-9;1-2-7-3-5-8(9)6-4-7/h3-8,15H,1H2,2H3;3-6,12H,1H2,2H3,(H,11,13);3-6,11H,1H2,2H3;2-6,9H,1H2
InChIKeyVQEGCPBJAPBLFZ-UHFFFAOYSA-N
XLogP8.84
TPSA162.62 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.79
LogP ≤ 58.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-ethenylphenyl)phenyl] 2-methylprop-2-enoate
CID 90249392
phenyl 2-methylprop-2-enoate;styrene
CID 22227486
2-methyl-N-phenylprop-2-enamide;styrene
CID 70398128
[4-(phenoxycarbonylamino)phenyl] 2-methylprop-2-enoate
CID 19076921
(4-ethenylphenyl) 2-oxopropanoate
CID 67863949
5-aminonaphthalen-1-ol;[5-(2-methylprop-2-enoylamino)naphthalen-1-yl] 2-methylprop-2-enoate
CID 161447927
tert-butyl (4-ethenylphenyl) carbonate;4-ethenylphenol;methyl 2-methylprop-2-enoate
CID 67421785
[4-(2-phenylethenyl)phenyl] 2-methylprop-2-enoate
CID 54432121
[4-[(E)-2-[1-[2-[(E)-2-[4-[4-(2-methylprop-2-enoylamino)benzoyl]oxyphenyl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]ethenyl]phenyl] 4-(2-methylprop-2-enoylamino)benzoate
CID 166890086
[4-[2-(3,4-dihydroxyphenoxy)-2-oxoethoxy]phenyl] 2-methylprop-2-enoate;[4-(3,4-dihydroxyphenoxy)phenyl] 2-methylprop-2-enoate;(3,4-dihydroxyphenyl) 2-(4-ethenylphenoxy)acetate
CID 159783516
(4-chloronaphthalen-1-yl) 2-methylprop-2-enoate
CID 13195611
[4-(2-methylprop-2-enoylamino)phenoxy]boronic acid
CID 139688693

Frequently Asked Questions

What is the IUPAC name of 4-ethenylphenol;(4-hydroxynaphthalen-1-yl) 2-methylprop-2-enoate;N-(4-hydroxyphenyl)-2-methylprop-2-enamide;(4-hydroxyphenyl) 2-methylprop-2-enoate?
The IUPAC name of 4-ethenylphenol;(4-hydroxynaphthalen-1-yl) 2-methylprop-2-enoate;N-(4-hydroxyphenyl)-2-methylprop-2-enamide;(4-hydroxyphenyl) 2-methylprop-2-enoate (CID 161368719) is 4-ethenylphenol;(4-hydroxynaphthalen-1-yl) 2-methylprop-2-enoate;N-(4-hydroxyphenyl)-2-methylprop-2-enamide;(4-hydroxyphenyl) 2-methylprop-2-enoate.
What is the SMILES notation for 4-ethenylphenol;(4-hydroxynaphthalen-1-yl) 2-methylprop-2-enoate;N-(4-hydroxyphenyl)-2-methylprop-2-enamide;(4-hydroxyphenyl) 2-methylprop-2-enoate?
The canonical SMILES for 4-ethenylphenol;(4-hydroxynaphthalen-1-yl) 2-methylprop-2-enoate;N-(4-hydroxyphenyl)-2-methylprop-2-enamide;(4-hydroxyphenyl) 2-methylprop-2-enoate is C=C(C)C(=O)Nc1ccc(O)cc1.C=C(C)C(=O)Oc1ccc(O)c2ccccc12.C=C(C)C(=O)Oc1ccc(O)cc1.C=Cc1ccc(O)cc1.
What is the InChIKey of 4-ethenylphenol;(4-hydroxynaphthalen-1-yl) 2-methylprop-2-enoate;N-(4-hydroxyphenyl)-2-methylprop-2-enamide;(4-hydroxyphenyl) 2-methylprop-2-enoate?
The InChIKey is VQEGCPBJAPBLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3.C10H11NO2.C10H10O3.C8H8O/c1-9(2)14(16)17-13-8-7-12(15)10-5-3-4-6-11(10)13;1-7(2)10(13)11-8-3-5-9(12)6-4-8;1-7(2)10(12)13-9-5-3-8(11)4-6-9;1-2-7-3-5-8(9)6-4-7/h3-8,15H,1H2,2H3;3-6,12H,1H2,2H3,(H,11,13);3-6,11H,1H2,2H3;2-6,9H,1H2.
What are the key properties of 4-ethenylphenol;(4-hydroxynaphthalen-1-yl) 2-methylprop-2-enoate;N-(4-hydroxyphenyl)-2-methylprop-2-enamide;(4-hydroxyphenyl) 2-methylprop-2-enoate?
4-ethenylphenol;(4-hydroxynaphthalen-1-yl) 2-methylprop-2-enoate;N-(4-hydroxyphenyl)-2-methylprop-2-enamide;(4-hydroxyphenyl) 2-methylprop-2-enoate has a molecular weight of 703.79 g/mol, XLogP of 8.84, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenylphenol;(4-hydroxynaphthalen-1-yl) 2-methylprop-2-enoate;N-(4-hydroxyphenyl)-2-methylprop-2-enamide;(4-hydroxyphenyl) 2-methylprop-2-enoate is sourced from PubChem (CID 161368719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).