(Z)-4-[2-[(R)-[1-(1-bromonaphthalen-2-yl)naphthalen-2-yl]-hydroxymethyl]phenyl]but-3-en-1-ol

C31H25BrO2 — CID 162402078

IUPAC(Z)-4-[2-[(R)-[1-(1-bromonaphthalen-2-yl)naphthalen-2-yl]-hydroxymethyl]phenyl]but-3-en-1-ol
SMILESOCC/C=C\c1ccccc1[C@@H](O)c1ccc2ccccc2c1-c1ccc2ccccc2c1Br
InChIInChI=1S/C31H25BrO2/c32-30-25-14-5-2-11-23(25)16-18-27(30)29-24-13-4-1-10-22(24)17-19-28(29)31(34)26-15-6-3-9-21(26)12-7-8-20-33/h1-7,9-19,31,33-34H,8,20H2/b12-7-/t31-/m1/s1
InChIKeyDGJGRQFKYMPQNF-MHEYHFTNSA-N
MW509.44 g/mol
LogP7.90
Rot. Bonds6

About (Z)-4-[2-[(R)-[1-(1-bromonaphthalen-2-yl)naphthalen-2-yl]-hydroxymethyl]phenyl]but-3-en-1-ol

(Z)-4-[2-[(R)-[1-(1-bromonaphthalen-2-yl)naphthalen-2-yl]-hydroxymethyl]phenyl]but-3-en-1-ol (PubChem CID 162402078) has the molecular formula C31H25BrO2 and a molecular weight of 509.44 g/mol. Its IUPAC name is (Z)-4-[2-[(R)-[1-(1-bromonaphthalen-2-yl)naphthalen-2-yl]-hydroxymethyl]phenyl]but-3-en-1-ol.

Molecular Properties

Compound Name(Z)-4-[2-[(R)-[1-(1-bromonaphthalen-2-yl)naphthalen-2-yl]-hydroxymethyl]phenyl]but-3-en-1-ol
PubChem CID162402078
Molecular FormulaC31H25BrO2
Molecular Weight509.44 g/mol
Exact Mass508.10
IUPAC Name(Z)-4-[2-[(R)-[1-(1-bromonaphthalen-2-yl)naphthalen-2-yl]-hydroxymethyl]phenyl]but-3-en-1-ol
SMILESOCC/C=C\c1ccccc1[C@@H](O)c1ccc2ccccc2c1-c1ccc2ccccc2c1Br
InChIInChI=1S/C31H25BrO2/c32-30-25-14-5-2-11-23(25)16-18-27(30)29-24-13-4-1-10-22(24)17-19-28(29)31(34)26-15-6-3-9-21(26)12-7-8-20-33/h1-7,9-19,31,33-34H,8,20H2/b12-7-/t31-/m1/s1
InChIKeyDGJGRQFKYMPQNF-MHEYHFTNSA-N
XLogP7.90
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.44
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Benzo(a)pyrene-7,8-dihydrodiol
CID 25892
Benzo(a)pyrene-6-methanol
CID 30544
7-Hydroxy-7,8,9,10-tetrahydrobenzo(a)pyrene
CID 97714
Benzo(a)pyrene-cis-7,8-dihydrodiol
CID 9543349
Dibenzo(def,mno)chrysene-6-methanol
CID 149704
Benzo(a)pyrene-9,10-dihydrodiol
CID 32736
(-)-trans-7,8-Dihydroxy-7,8-dihydrobenzo[a]pyrene
CID 104889
(3-Bromonaphthalen-2-yl)methanol
CID 264948
(8-Bromonaphthalen-1-yl)methanol
CID 2780087
1-Naphthalenol, 3-(4'-bromo(1,1'-biphenyl)-4-yl)-1,2,3,4-tetrahydro-
CID 92048
10-Hydroxy-7,8,9,10-tetrahydrobenzo(a)pyrene
CID 159823
Dibenzo(a,l)pyrene 11,12-dihydrodiol
CID 114983

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[2-[(R)-[1-(1-bromonaphthalen-2-yl)naphthalen-2-yl]-hydroxymethyl]phenyl]but-3-en-1-ol?
The IUPAC name of (Z)-4-[2-[(R)-[1-(1-bromonaphthalen-2-yl)naphthalen-2-yl]-hydroxymethyl]phenyl]but-3-en-1-ol (CID 162402078) is (Z)-4-[2-[(R)-[1-(1-bromonaphthalen-2-yl)naphthalen-2-yl]-hydroxymethyl]phenyl]but-3-en-1-ol.
What is the SMILES notation for (Z)-4-[2-[(R)-[1-(1-bromonaphthalen-2-yl)naphthalen-2-yl]-hydroxymethyl]phenyl]but-3-en-1-ol?
The canonical SMILES for (Z)-4-[2-[(R)-[1-(1-bromonaphthalen-2-yl)naphthalen-2-yl]-hydroxymethyl]phenyl]but-3-en-1-ol is OCC/C=C\c1ccccc1[C@@H](O)c1ccc2ccccc2c1-c1ccc2ccccc2c1Br.
What is the InChIKey of (Z)-4-[2-[(R)-[1-(1-bromonaphthalen-2-yl)naphthalen-2-yl]-hydroxymethyl]phenyl]but-3-en-1-ol?
The InChIKey is DGJGRQFKYMPQNF-MHEYHFTNSA-N. The full InChI is InChI=1S/C31H25BrO2/c32-30-25-14-5-2-11-23(25)16-18-27(30)29-24-13-4-1-10-22(24)17-19-28(29)31(34)26-15-6-3-9-21(26)12-7-8-20-33/h1-7,9-19,31,33-34H,8,20H2/b12-7-/t31-/m1/s1.
What are the key properties of (Z)-4-[2-[(R)-[1-(1-bromonaphthalen-2-yl)naphthalen-2-yl]-hydroxymethyl]phenyl]but-3-en-1-ol?
(Z)-4-[2-[(R)-[1-(1-bromonaphthalen-2-yl)naphthalen-2-yl]-hydroxymethyl]phenyl]but-3-en-1-ol has a molecular weight of 509.44 g/mol, XLogP of 7.90, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[2-[(R)-[1-(1-bromonaphthalen-2-yl)naphthalen-2-yl]-hydroxymethyl]phenyl]but-3-en-1-ol is sourced from PubChem (CID 162402078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).