[(E)-4-(3-phenylphenyl)-1-phosphonobut-3-enyl]phosphonic acid

C16H18O6P2 — CID 19814129

IUPAC[(E)-4-(3-phenylphenyl)-1-phosphonobut-3-enyl]phosphonic acid
SMILESO=P(O)(O)C(C/C=C/c1cccc(-c2ccccc2)c1)P(=O)(O)O
InChIInChI=1S/C16H18O6P2/c17-23(18,19)16(24(20,21)22)11-5-7-13-6-4-10-15(12-13)14-8-2-1-3-9-14/h1-10,12,16H,11H2,(H2,17,18,19)(H2,20,21,22)/b7-5+
InChIKeyNNBFAKDKLRNDDP-FNORWQNLSA-N
MW368.26 g/mol
LogP3.44
Rot. Bonds6

About [(E)-4-(3-phenylphenyl)-1-phosphonobut-3-enyl]phosphonic acid

[(E)-4-(3-phenylphenyl)-1-phosphonobut-3-enyl]phosphonic acid (PubChem CID 19814129) has the molecular formula C16H18O6P2 and a molecular weight of 368.26 g/mol. Its IUPAC name is [(E)-4-(3-phenylphenyl)-1-phosphonobut-3-enyl]phosphonic acid.

Molecular Properties

Compound Name[(E)-4-(3-phenylphenyl)-1-phosphonobut-3-enyl]phosphonic acid
PubChem CID19814129
Molecular FormulaC16H18O6P2
Molecular Weight368.26 g/mol
Exact Mass368.06
IUPAC Name[(E)-4-(3-phenylphenyl)-1-phosphonobut-3-enyl]phosphonic acid
SMILESO=P(O)(O)C(C/C=C/c1cccc(-c2ccccc2)c1)P(=O)(O)O
InChIInChI=1S/C16H18O6P2/c17-23(18,19)16(24(20,21)22)11-5-7-13-6-4-10-15(12-13)14-8-2-1-3-9-14/h1-10,12,16H,11H2,(H2,17,18,19)(H2,20,21,22)/b7-5+
InChIKeyNNBFAKDKLRNDDP-FNORWQNLSA-N
XLogP3.44
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.26
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(E)-4-(4-phenylphenyl)-1-phosphonobut-3-enyl]phosphonic acid
CID 19814142
[(E)-4-(2-phenylphenyl)-1-phosphonobut-3-enyl]phosphonic acid
CID 19814181
4-(3-phenylphenyl)but-3-enal
CID 170482618
1-[(Z)-pent-1-enyl]-3-phenylbenzene
CID 177453433
2-methyl-3-(3-phenylphenyl)prop-2-enoic acid
CID 68509720
[hydroxy-(3-phenylphenyl)methyl]phosphonic acid
CID 117062320
benzyl N-[3-(3-phenylphenyl)prop-2-enyl]carbamate
CID 169472386
4,5-dimethylhepta-1,5-dienylbenzene
CID 123392853
(E)-1-cyclopenta-2,4-dien-1-yl-3-(3-phenylphenyl)prop-2-en-1-one
CID 101270243
2-[(E)-2-phenylethenyl]azulene
CID 12674002
propyl 3-(3-phenylphenyl)prop-2-enoate
CID 135124125
2-[3-(3-phenylphenyl)prop-2-enoylamino]propanediamide
CID 76867493

Frequently Asked Questions

What is the IUPAC name of [(E)-4-(3-phenylphenyl)-1-phosphonobut-3-enyl]phosphonic acid?
The IUPAC name of [(E)-4-(3-phenylphenyl)-1-phosphonobut-3-enyl]phosphonic acid (CID 19814129) is [(E)-4-(3-phenylphenyl)-1-phosphonobut-3-enyl]phosphonic acid.
What is the SMILES notation for [(E)-4-(3-phenylphenyl)-1-phosphonobut-3-enyl]phosphonic acid?
The canonical SMILES for [(E)-4-(3-phenylphenyl)-1-phosphonobut-3-enyl]phosphonic acid is O=P(O)(O)C(C/C=C/c1cccc(-c2ccccc2)c1)P(=O)(O)O.
What is the InChIKey of [(E)-4-(3-phenylphenyl)-1-phosphonobut-3-enyl]phosphonic acid?
The InChIKey is NNBFAKDKLRNDDP-FNORWQNLSA-N. The full InChI is InChI=1S/C16H18O6P2/c17-23(18,19)16(24(20,21)22)11-5-7-13-6-4-10-15(12-13)14-8-2-1-3-9-14/h1-10,12,16H,11H2,(H2,17,18,19)(H2,20,21,22)/b7-5+.
What are the key properties of [(E)-4-(3-phenylphenyl)-1-phosphonobut-3-enyl]phosphonic acid?
[(E)-4-(3-phenylphenyl)-1-phosphonobut-3-enyl]phosphonic acid has a molecular weight of 368.26 g/mol, XLogP of 3.44, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(3-phenylphenyl)-1-phosphonobut-3-enyl]phosphonic acid is sourced from PubChem (CID 19814129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).