3-(4-hydroxyphenyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol

C27H29NO4 — CID 142952766

IUPAC3-(4-hydroxyphenyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol
SMILESOc1ccc(C2Cc3cc(O)ccc3OC2c2ccc(OCCN3CCCC3)cc2)cc1
InChIInChI=1S/C27H29NO4/c29-22-7-3-19(4-8-22)25-18-21-17-23(30)9-12-26(21)32-27(25)20-5-10-24(11-6-20)31-16-15-28-13-1-2-14-28/h3-12,17,25,27,29-30H,1-2,13-16,18H2
InChIKeyFWFAGQHNOYBMFJ-UHFFFAOYSA-N
MW431.53 g/mol
LogP5.03
Rot. Bonds6

About 3-(4-hydroxyphenyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol

3-(4-hydroxyphenyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol (PubChem CID 142952766) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol
PubChem CID142952766
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Name3-(4-hydroxyphenyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol
SMILESOc1ccc(C2Cc3cc(O)ccc3OC2c2ccc(OCCN3CCCC3)cc2)cc1
InChIInChI=1S/C27H29NO4/c29-22-7-3-19(4-8-22)25-18-21-17-23(30)9-12-26(21)32-27(25)20-5-10-24(11-6-20)31-16-15-28-13-1-2-14-28/h3-12,17,25,27,29-30H,1-2,13-16,18H2
InChIKeyFWFAGQHNOYBMFJ-UHFFFAOYSA-N
XLogP5.03
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.53
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-hydroxyphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1H-inden-5-ol
CID 54766104
(2S,3R)-3-(3-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-4-ium-6-ol
CID 142819059
(5S,6R)-6-(4-hydroxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 22865212
(2S,3R)-3-(4-hydroxyphenyl)-4-nitroso-2-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol
CID 91932832
5-chloro-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol
CID 10207063
(5S,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 10527520
4-[(2R,3S,4S)-3-phenyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]phenol
CID 46227281
(2S,3R)-3-[(2E,4Z)-1-hydroxyhepta-2,4-dien-6-yn-3-yl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 142138089
(3S,4R)-3-(4-phenylphenyl)-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol
CID 20703954
1-[2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]cyclopropyl]phenoxy]ethyl]pyrrolidine;dihydrochloride
CID 70394734
3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-7-ol;hydrochloride
CID 19609528
4-[4-(hydroxymethyl)-5-methyl-6-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]cyclohex-3-en-1-yl]phenol
CID 18436347

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol?
The IUPAC name of 3-(4-hydroxyphenyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol (CID 142952766) is 3-(4-hydroxyphenyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol.
What is the SMILES notation for 3-(4-hydroxyphenyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol?
The canonical SMILES for 3-(4-hydroxyphenyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol is Oc1ccc(C2Cc3cc(O)ccc3OC2c2ccc(OCCN3CCCC3)cc2)cc1.
What is the InChIKey of 3-(4-hydroxyphenyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol?
The InChIKey is FWFAGQHNOYBMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4/c29-22-7-3-19(4-8-22)25-18-21-17-23(30)9-12-26(21)32-27(25)20-5-10-24(11-6-20)31-16-15-28-13-1-2-14-28/h3-12,17,25,27,29-30H,1-2,13-16,18H2.
What are the key properties of 3-(4-hydroxyphenyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol?
3-(4-hydroxyphenyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol has a molecular weight of 431.53 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol is sourced from PubChem (CID 142952766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).