[4-(3,4-dimethoxyphenyl)-3-phosphanylphenyl] 2-methylprop-2-enoate;2-methylprop-2-enal

C22H25O5P — CID 145389550

IUPAC[4-(3,4-dimethoxyphenyl)-3-phosphanylphenyl] 2-methylprop-2-enoate;2-methylprop-2-enal
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(OC)c(OC)c2)c(P)c1.C=C(C)C=O
InChIInChI=1S/C18H19O4P.C4H6O/c1-11(2)18(19)22-13-6-7-14(17(23)10-13)12-5-8-15(20-3)16(9-12)21-4;1-4(2)3-5/h5-10H,1,23H2,2-4H3;3H,1H2,2H3
InChIKeyMFRFCRGRSSTJNT-UHFFFAOYSA-N
MW400.41 g/mol
LogP4.11
Rot. Bonds6

About [4-(3,4-dimethoxyphenyl)-3-phosphanylphenyl] 2-methylprop-2-enoate;2-methylprop-2-enal

[4-(3,4-dimethoxyphenyl)-3-phosphanylphenyl] 2-methylprop-2-enoate;2-methylprop-2-enal (PubChem CID 145389550) has the molecular formula C22H25O5P and a molecular weight of 400.41 g/mol. Its IUPAC name is [4-(3,4-dimethoxyphenyl)-3-phosphanylphenyl] 2-methylprop-2-enoate;2-methylprop-2-enal.

Molecular Properties

Compound Name[4-(3,4-dimethoxyphenyl)-3-phosphanylphenyl] 2-methylprop-2-enoate;2-methylprop-2-enal
PubChem CID145389550
Molecular FormulaC22H25O5P
Molecular Weight400.41 g/mol
Exact Mass400.14
IUPAC Name[4-(3,4-dimethoxyphenyl)-3-phosphanylphenyl] 2-methylprop-2-enoate;2-methylprop-2-enal
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(OC)c(OC)c2)c(P)c1.C=C(C)C=O
InChIInChI=1S/C18H19O4P.C4H6O/c1-11(2)18(19)22-13-6-7-14(17(23)10-13)12-5-8-15(20-3)16(9-12)21-4;1-4(2)3-5/h5-10H,1,23H2,2-4H3;3H,1H2,2H3
InChIKeyMFRFCRGRSSTJNT-UHFFFAOYSA-N
XLogP4.11
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-methoxy-3-(2-methylprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 138462468
(3-formyl-4-methoxyphenyl) 2-methylprop-2-enoate
CID 22153350
[4-[3-fluoro-4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-methoxyphenyl] 2-methylprop-2-enoate
CID 168727554
[4-[3-formyloxy-4-(4-formyloxy-2-methylphenyl)-5-methoxyphenyl]phenyl] 2-methylprop-2-enoate
CID 144771997
[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl]phenyl] 2-methylprop-2-enoate
CID 130280856
[4-(3-methoxy-4-propanoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 139527455
[2-(2,2-difluoroethenoxy)-4-[4-[4-[3-(2,2-difluoroethenoxy)-4-methoxyphenyl]-2-fluorophenyl]phenyl]phenyl] 2-methylprop-2-enoate;ethane;2-methylprop-2-enal
CID 144737106
[4-[2-methoxy-4-(4-methoxyphenyl)-5-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 144772021
[4-[4-(2-methylprop-2-enoyloxy)-3-prop-2-enylphenyl]-3-prop-2-enylphenyl] 2-methylprop-2-enoate
CID 166561353
[4-[2-amino-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 163691270
[4-[2-iodo-4-(2-methylprop-2-enoyloxy)phenyl]-3-methoxyphenyl] 2-methylprop-2-enoate
CID 170185899
[2-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-5-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-[(E)-2-methylbut-2-enoyl]oxyphenyl]phenyl] (E)-2-methylbut-2-enoate
CID 118907394

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dimethoxyphenyl)-3-phosphanylphenyl] 2-methylprop-2-enoate;2-methylprop-2-enal?
The IUPAC name of [4-(3,4-dimethoxyphenyl)-3-phosphanylphenyl] 2-methylprop-2-enoate;2-methylprop-2-enal (CID 145389550) is [4-(3,4-dimethoxyphenyl)-3-phosphanylphenyl] 2-methylprop-2-enoate;2-methylprop-2-enal.
What is the SMILES notation for [4-(3,4-dimethoxyphenyl)-3-phosphanylphenyl] 2-methylprop-2-enoate;2-methylprop-2-enal?
The canonical SMILES for [4-(3,4-dimethoxyphenyl)-3-phosphanylphenyl] 2-methylprop-2-enoate;2-methylprop-2-enal is C=C(C)C(=O)Oc1ccc(-c2ccc(OC)c(OC)c2)c(P)c1.C=C(C)C=O.
What is the InChIKey of [4-(3,4-dimethoxyphenyl)-3-phosphanylphenyl] 2-methylprop-2-enoate;2-methylprop-2-enal?
The InChIKey is MFRFCRGRSSTJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19O4P.C4H6O/c1-11(2)18(19)22-13-6-7-14(17(23)10-13)12-5-8-15(20-3)16(9-12)21-4;1-4(2)3-5/h5-10H,1,23H2,2-4H3;3H,1H2,2H3.
What are the key properties of [4-(3,4-dimethoxyphenyl)-3-phosphanylphenyl] 2-methylprop-2-enoate;2-methylprop-2-enal?
[4-(3,4-dimethoxyphenyl)-3-phosphanylphenyl] 2-methylprop-2-enoate;2-methylprop-2-enal has a molecular weight of 400.41 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dimethoxyphenyl)-3-phosphanylphenyl] 2-methylprop-2-enoate;2-methylprop-2-enal is sourced from PubChem (CID 145389550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).